N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;tert-butyl N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]carbamate;tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine;methyl 4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;sulfane

C110H129Cl3F13N19O13S2 — CID 158649715

About N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;tert-butyl N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]carbamate;tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine;methyl 4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;sulfane

N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;tert-butyl N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]carbamate;tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine;methyl 4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;sulfane (PubChem CID 158649715) has the molecular formula C110H129Cl3F13N19O13S2 and a molecular weight of 2342.83 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;tert-butyl N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]carbamate;tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine;methyl 4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;sulfane.

Molecular Properties

• Compound Name: N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;tert-butyl N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]carbamate;tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine;methyl 4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;sulfane
• PubChem CID: 158649715
• Molecular Formula: C110H129Cl3F13N19O13S2
• Molecular Weight: 2342.83 g/mol
• Exact Mass: 2339.83
• IUPAC Name: N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;tert-butyl N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]carbamate;tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine;methyl 4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;sulfane
• SMILES: CC(C)(C)OC(=O)NC[C@@H](N)c1cccc(Cl)c1.CC(C)(C)OC(=O)NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(F)(F)CC3)cnc2N)cc1F)c1cccc(Cl)c1.COC(=O)c1ccc(-c2nc(C3CCC(=O)CC3)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3CCC(F)(F)CC3)cnc2N)cc1F.COCCN(CCOC)S(F)(F)F.NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(F)(F)CC3)cnc2N)cc1F)c1cccc(Cl)c1.S
• InChI: InChI=1S/C30H33ClF3N5O3.C25H25ClF3N5O.C18H18F3N3O2.C18H18FN3O3.C13H19ClN2O2.C6H14F3NO2S.H2S/c1-29(2,3)42-28(41)37-16-24(18-5-4-6-20(31)13-18)39-27(40)21-8-7-19(14-22(21)32)25-26(35)36-15-23(38-25)17-9-11-30(33,34)12-10-17;26-17-3-1-2-15(10-17)20(12-30)34-24(35)18-5-4-16(11-19(18)27)22-23(31)32-13-21(33-22)14-6-8-25(28,29)9-7-14;1-26-17(25)12-3-2-11(8-13(12)19)15-16(22)23-9-14(24-15)10-4-6-18(20,21)7-5-10;1-25-18(24)13-7-4-11(8-14(13)19)16-17(20)21-9-15(22-16)10-2-5-12(23)6-3-10;1-13(2,3)18-12(17)16-8-11(15)9-5-4-6-10(14)7-9;1-11-5-3-10(4-6-12-2)13(7,8)9;/h4-8,13-15,17,24H,9-12,16H2,1-3H3,(H2,35,36)(H,37,41)(H,39,40);1-5,10-11,13-14,20H,6-9,12,30H2,(H2,31,32)(H,34,35);2-3,8-10H,4-7H2,1H3,(H2,22,23);4,7-10H,2-3,5-6H2,1H3,(H2,20,21);4-7,11H,8,15H2,1-3H3,(H,16,17);3-6H2,1-2H3;1H2/t24-;20-;;;11-;;/m11..1../s1
• InChIKey: IBJZBDWCQSAAET-OORKOLLQSA-N
• XLogP: 23.80
• TPSA: 485.47 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 29
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2342.83
LogP ≤ 5	23.80
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;tert-butyl N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]carbamate;tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine;methyl 4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;sulfane?

The IUPAC name of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;tert-butyl N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]carbamate;tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine;methyl 4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;sulfane (CID 158649715) is N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;tert-butyl N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]carbamate;tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine;methyl 4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;sulfane.

What is the SMILES notation for N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;tert-butyl N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]carbamate;tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine;methyl 4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;sulfane?

The canonical SMILES for N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;tert-butyl N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]carbamate;tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine;methyl 4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;sulfane is CC(C)(C)OC(=O)NC[C@@H](N)c1cccc(Cl)c1.CC(C)(C)OC(=O)NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(F)(F)CC3)cnc2N)cc1F)c1cccc(Cl)c1.COC(=O)c1ccc(-c2nc(C3CCC(=O)CC3)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3CCC(F)(F)CC3)cnc2N)cc1F.COCCN(CCOC)S(F)(F)F.NC[C@@H](NC(=O)c1ccc(-c2nc(C3CCC(F)(F)CC3)cnc2N)cc1F)c1cccc(Cl)c1.S.

What is the InChIKey of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;tert-butyl N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]carbamate;tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine;methyl 4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;sulfane?

The InChIKey is IBJZBDWCQSAAET-OORKOLLQSA-N. The full InChI is InChI=1S/C30H33ClF3N5O3.C25H25ClF3N5O.C18H18F3N3O2.C18H18FN3O3.C13H19ClN2O2.C6H14F3NO2S.H2S/c1-29(2,3)42-28(41)37-16-24(18-5-4-6-20(31)13-18)39-27(40)21-8-7-19(14-22(21)32)25-26(35)36-15-23(38-25)17-9-11-30(33,34)12-10-17;26-17-3-1-2-15(10-17)20(12-30)34-24(35)18-5-4-16(11-19(18)27)22-23(31)32-13-21(33-22)14-6-8-25(28,29)9-7-14;1-26-17(25)12-3-2-11(8-13(12)19)15-16(22)23-9-14(24-15)10-4-6-18(20,21)7-5-10;1-25-18(24)13-7-4-11(8-14(13)19)16-17(20)21-9-15(22-16)10-2-5-12(23)6-3-10;1-13(2,3)18-12(17)16-8-11(15)9-5-4-6-10(14)7-9;1-11-5-3-10(4-6-12-2)13(7,8)9;/h4-8,13-15,17,24H,9-12,16H2,1-3H3,(H2,35,36)(H,37,41)(H,39,40);1-5,10-11,13-14,20H,6-9,12,30H2,(H2,31,32)(H,34,35);2-3,8-10H,4-7H2,1H3,(H2,22,23);4,7-10H,2-3,5-6H2,1H3,(H2,20,21);4-7,11H,8,15H2,1-3H3,(H,16,17);3-6H2,1-2H3;1H2/t24-;20-;;;11-;;/m11..1../s1.

What are the key properties of N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;tert-butyl N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]carbamate;tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine;methyl 4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;sulfane?

N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;tert-butyl N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]carbamate;tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine;methyl 4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;sulfane has a molecular weight of 2342.83 g/mol, XLogP of 23.80, 29 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-amino-1-(3-chlorophenyl)ethyl]-4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzamide;tert-butyl N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]carbamate;tert-butyl N-[(2S)-2-[[4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoyl]amino]-2-(3-chlorophenyl)ethyl]carbamate;2-methoxy-N-(2-methoxyethyl)-N-(trifluoro-λ4-sulfanyl)ethanamine;methyl 4-[3-amino-6-(4,4-difluorocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;sulfane is sourced from PubChem (CID 158649715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).