[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-[(2S)-2,3-dihydroxypropoxy]propyl] N-isoquinolin-3-ylcarbamate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate;methane;sulfane;trifluoromethylsulfonyl trifluoromethanesulfonate

C41H61ClF10N4O19S6 — CID 160985099

About [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-[(2S)-2,3-dihydroxypropoxy]propyl] N-isoquinolin-3-ylcarbamate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate;methane;sulfane;trifluoromethylsulfonyl trifluoromethanesulfonate

[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-[(2S)-2,3-dihydroxypropoxy]propyl] N-isoquinolin-3-ylcarbamate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate;methane;sulfane;trifluoromethylsulfonyl trifluoromethanesulfonate (PubChem CID 160985099) has the molecular formula C41H61ClF10N4O19S6 and a molecular weight of 1331.78 g/mol. Its IUPAC name is [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-[(2S)-2,3-dihydroxypropoxy]propyl] N-isoquinolin-3-ylcarbamate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate;methane;sulfane;trifluoromethylsulfonyl trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-[(2S)-2,3-dihydroxypropoxy]propyl] N-isoquinolin-3-ylcarbamate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate;methane;sulfane;trifluoromethylsulfonyl trifluoromethanesulfonate
• PubChem CID: 160985099
• Molecular Formula: C41H61ClF10N4O19S6
• Molecular Weight: 1331.78 g/mol
• Exact Mass: 1330.18
• IUPAC Name: [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-[(2S)-2,3-dihydroxypropoxy]propyl] N-isoquinolin-3-ylcarbamate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate;methane;sulfane;trifluoromethylsulfonyl trifluoromethanesulfonate
• SMILES: C.CC1(C)OC[C@@H](CO)O1.CC1(C)OC[C@@H](COS(=O)(=O)C(F)(F)F)O1.CN(C(=O)NCc1cccc(F)c1Cl)[C@@H](COC[C@@H](O)CO)COC(=O)Nc1cc2ccccc2cn1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.S.S.S
• InChI: InChI=1S/C25H28ClFN4O6.C7H11F3O5S.C6H12O3.C2F6O5S2.CH4.3H2S/c1-31(24(34)29-11-18-7-4-8-21(27)23(18)26)19(13-36-15-20(33)12-32)14-37-25(35)30-22-9-16-5-2-3-6-17(16)10-28-22;1-6(2)13-3-5(15-6)4-14-16(11,12)7(8,9)10;1-6(2)8-4-5(3-7)9-6;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;;;;/h2-10,19-20,32-33H,11-15H2,1H3,(H,29,34)(H,28,30,35);5H,3-4H2,1-2H3;5,7H,3-4H2,1-2H3;;1H4;3*1H2/t19-,20-;2*5-;;;;;/m001...../s1
• InChIKey: TTWAXNLHBALYTP-NQSCJLITSA-N
• XLogP: 5.97
• TPSA: 311.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1331.78
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-[(2S)-2,3-dihydroxypropoxy]propyl] N-isoquinolin-3-ylcarbamate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate;methane;sulfane;trifluoromethylsulfonyl trifluoromethanesulfonate?

The IUPAC name of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-[(2S)-2,3-dihydroxypropoxy]propyl] N-isoquinolin-3-ylcarbamate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate;methane;sulfane;trifluoromethylsulfonyl trifluoromethanesulfonate (CID 160985099) is [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-[(2S)-2,3-dihydroxypropoxy]propyl] N-isoquinolin-3-ylcarbamate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate;methane;sulfane;trifluoromethylsulfonyl trifluoromethanesulfonate.

What is the SMILES notation for [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-[(2S)-2,3-dihydroxypropoxy]propyl] N-isoquinolin-3-ylcarbamate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate;methane;sulfane;trifluoromethylsulfonyl trifluoromethanesulfonate?

The canonical SMILES for [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-[(2S)-2,3-dihydroxypropoxy]propyl] N-isoquinolin-3-ylcarbamate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate;methane;sulfane;trifluoromethylsulfonyl trifluoromethanesulfonate is C.CC1(C)OC[C@@H](CO)O1.CC1(C)OC[C@@H](COS(=O)(=O)C(F)(F)F)O1.CN(C(=O)NCc1cccc(F)c1Cl)[C@@H](COC[C@@H](O)CO)COC(=O)Nc1cc2ccccc2cn1.O=S(=O)(OS(=O)(=O)C(F)(F)F)C(F)(F)F.S.S.S.

What is the InChIKey of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-[(2S)-2,3-dihydroxypropoxy]propyl] N-isoquinolin-3-ylcarbamate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate;methane;sulfane;trifluoromethylsulfonyl trifluoromethanesulfonate?

The InChIKey is TTWAXNLHBALYTP-NQSCJLITSA-N. The full InChI is InChI=1S/C25H28ClFN4O6.C7H11F3O5S.C6H12O3.C2F6O5S2.CH4.3H2S/c1-31(24(34)29-11-18-7-4-8-21(27)23(18)26)19(13-36-15-20(33)12-32)14-37-25(35)30-22-9-16-5-2-3-6-17(16)10-28-22;1-6(2)13-3-5(15-6)4-14-16(11,12)7(8,9)10;1-6(2)8-4-5(3-7)9-6;3-1(4,5)14(9,10)13-15(11,12)2(6,7)8;;;;/h2-10,19-20,32-33H,11-15H2,1H3,(H,29,34)(H,28,30,35);5H,3-4H2,1-2H3;5,7H,3-4H2,1-2H3;;1H4;3*1H2/t19-,20-;2*5-;;;;;/m001...../s1.

What are the key properties of [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-[(2S)-2,3-dihydroxypropoxy]propyl] N-isoquinolin-3-ylcarbamate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate;methane;sulfane;trifluoromethylsulfonyl trifluoromethanesulfonate?

[(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-[(2S)-2,3-dihydroxypropoxy]propyl] N-isoquinolin-3-ylcarbamate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate;methane;sulfane;trifluoromethylsulfonyl trifluoromethanesulfonate has a molecular weight of 1331.78 g/mol, XLogP of 5.97, 17 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(2-chloro-3-fluorophenyl)methylcarbamoyl-methylamino]-3-[(2S)-2,3-dihydroxypropoxy]propyl] N-isoquinolin-3-ylcarbamate;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate;methane;sulfane;trifluoromethylsulfonyl trifluoromethanesulfonate is sourced from PubChem (CID 160985099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).