(2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-(4-aminocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(benzylamino)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;phenylmethanamine;sulfane

C98H114ClF4N17O12S — CID 158346682

About (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-(4-aminocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(benzylamino)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;phenylmethanamine;sulfane

(2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-(4-aminocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(benzylamino)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;phenylmethanamine;sulfane (PubChem CID 158346682) has the molecular formula C98H114ClF4N17O12S and a molecular weight of 1865.61 g/mol. Its IUPAC name is (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-(4-aminocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(benzylamino)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;phenylmethanamine;sulfane.

Molecular Properties

• Compound Name: (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-(4-aminocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(benzylamino)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;phenylmethanamine;sulfane
• PubChem CID: 158346682
• Molecular Formula: C98H114ClF4N17O12S
• Molecular Weight: 1865.61 g/mol
• Exact Mass: 1863.82
• IUPAC Name: (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-(4-aminocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(benzylamino)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;phenylmethanamine;sulfane
• SMILES: CC(C)(C)OC(=O)NC1CCC(c2cnc(N)c(-c3ccc(C(=O)O)c(F)c3)n2)CC1.COC(=O)c1ccc(-c2nc(C3CCC(=O)CC3)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3CCC(N)CC3)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3CCC(NCc4ccccc4)CC3)cnc2N)cc1F.NCc1ccccc1.N[C@H](CO)c1cccc(Cl)c1.S
• InChI: InChI=1S/C25H27FN4O2.C22H27FN4O4.C18H21FN4O2.C18H18FN3O3.C8H10ClNO.C7H9N.H2S/c1-32-25(31)20-12-9-18(13-21(20)26)23-24(27)29-15-22(30-23)17-7-10-19(11-8-17)28-14-16-5-3-2-4-6-16;1-22(2,3)31-21(30)26-14-7-4-12(5-8-14)17-11-25-19(24)18(27-17)13-6-9-15(20(28)29)16(23)10-13;1-25-18(24)13-7-4-11(8-14(13)19)16-17(21)22-9-15(23-16)10-2-5-12(20)6-3-10;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;9-7-3-1-2-6(4-7)8(10)5-11;8-6-7-4-2-1-3-5-7;/h2-6,9,12-13,15,17,19,28H,7-8,10-11,14H2,1H3,(H2,27,29);6,9-12,14H,4-5,7-8H2,1-3H3,(H2,24,25)(H,26,30)(H,28,29);4,7-10,12H,2-3,5-6,20H2,1H3,(H2,21,22);4,7-10H,2-3,5-6H2,1H3,(H2,20,21);1-4,8,11H,5,10H2;1-5H,6,8H2;1H2/t;;;;8-;;/m....1../s1
• InChIKey: GRUVJRDORXLSOH-IVXJTDLRSA-N
• XLogP: 16.69
• TPSA: 489.12 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 27
• Rotatable Bonds: 19
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1865.61
LogP ≤ 5	16.69
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-(4-aminocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(benzylamino)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;phenylmethanamine;sulfane?

The IUPAC name of (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-(4-aminocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(benzylamino)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;phenylmethanamine;sulfane (CID 158346682) is (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-(4-aminocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(benzylamino)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;phenylmethanamine;sulfane.

What is the SMILES notation for (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-(4-aminocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(benzylamino)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;phenylmethanamine;sulfane?

The canonical SMILES for (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-(4-aminocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(benzylamino)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;phenylmethanamine;sulfane is CC(C)(C)OC(=O)NC1CCC(c2cnc(N)c(-c3ccc(C(=O)O)c(F)c3)n2)CC1.COC(=O)c1ccc(-c2nc(C3CCC(=O)CC3)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3CCC(N)CC3)cnc2N)cc1F.COC(=O)c1ccc(-c2nc(C3CCC(NCc4ccccc4)CC3)cnc2N)cc1F.NCc1ccccc1.N[C@H](CO)c1cccc(Cl)c1.S.

What is the InChIKey of (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-(4-aminocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(benzylamino)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;phenylmethanamine;sulfane?

The InChIKey is GRUVJRDORXLSOH-IVXJTDLRSA-N. The full InChI is InChI=1S/C25H27FN4O2.C22H27FN4O4.C18H21FN4O2.C18H18FN3O3.C8H10ClNO.C7H9N.H2S/c1-32-25(31)20-12-9-18(13-21(20)26)23-24(27)29-15-22(30-23)17-7-10-19(11-8-17)28-14-16-5-3-2-4-6-16;1-22(2,3)31-21(30)26-14-7-4-12(5-8-14)17-11-25-19(24)18(27-17)13-6-9-15(20(28)29)16(23)10-13;1-25-18(24)13-7-4-11(8-14(13)19)16-17(21)22-9-15(23-16)10-2-5-12(20)6-3-10;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;9-7-3-1-2-6(4-7)8(10)5-11;8-6-7-4-2-1-3-5-7;/h2-6,9,12-13,15,17,19,28H,7-8,10-11,14H2,1H3,(H2,27,29);6,9-12,14H,4-5,7-8H2,1-3H3,(H2,24,25)(H,26,30)(H,28,29);4,7-10,12H,2-3,5-6,20H2,1H3,(H2,21,22);4,7-10H,2-3,5-6H2,1H3,(H2,20,21);1-4,8,11H,5,10H2;1-5H,6,8H2;1H2/t;;;;8-;;/m....1../s1.

What are the key properties of (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-(4-aminocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(benzylamino)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;phenylmethanamine;sulfane?

(2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-(4-aminocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(benzylamino)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;phenylmethanamine;sulfane has a molecular weight of 1865.61 g/mol, XLogP of 16.69, 19 rotatable bonds, 11 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-2-(3-chlorophenyl)ethanol;4-[3-amino-6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]pyrazin-2-yl]-2-fluorobenzoic acid;methyl 4-[3-amino-6-(4-aminocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-[4-(benzylamino)cyclohexyl]pyrazin-2-yl]-2-fluorobenzoate;methyl 4-[3-amino-6-(4-oxocyclohexyl)pyrazin-2-yl]-2-fluorobenzoate;phenylmethanamine;sulfane is sourced from PubChem (CID 158346682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).