3-[[[(3S,4S)-3-(2,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[(1R,2R)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid

C31H33Cl2N3O6S — CID 89030204

About 3-[[[(3S,4S)-3-(2,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[(1R,2R)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid

3-[[[(3S,4S)-3-(2,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[(1R,2R)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid (PubChem CID 89030204) has the molecular formula C31H33Cl2N3O6S and a molecular weight of 646.59 g/mol. Its IUPAC name is 3-[[[(3S,4S)-3-(2,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[(1R,2R)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[[(3S,4S)-3-(2,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[(1R,2R)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid
• PubChem CID: 89030204
• Molecular Formula: C31H33Cl2N3O6S
• Molecular Weight: 646.59 g/mol
• Exact Mass: 645.15
• IUPAC Name: 3-[[[(3S,4S)-3-(2,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[(1R,2R)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid
• SMILES: CS(=O)N[C@@H]1CCCC[C@H]1N1C(=O)c2ccccc2[C@H](C(=O)NOCc2cccc(C(=O)O)c2)[C@H]1C1CC=C(Cl)C=C1Cl
• InChI: InChI=1S/C31H33Cl2N3O6S/c1-43(41)35-25-11-4-5-12-26(25)36-28(23-14-13-20(32)16-24(23)33)27(21-9-2-3-10-22(21)30(36)38)29(37)34-42-17-18-7-6-8-19(15-18)31(39)40/h2-3,6-10,13,15-16,23,25-28,35H,4-5,11-12,14,17H2,1H3,(H,34,37)(H,39,40)/t23?,25-,26-,27+,28-,43?/m1/s1
• InChIKey: WSFMNRBXNQVOTF-CJCMRHLNSA-N
• XLogP: 5.00
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.59
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[[(3S,4S)-3-(2,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[(1R,2R)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid?

The IUPAC name of 3-[[[(3S,4S)-3-(2,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[(1R,2R)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid (CID 89030204) is 3-[[[(3S,4S)-3-(2,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[(1R,2R)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid.

What is the SMILES notation for 3-[[[(3S,4S)-3-(2,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[(1R,2R)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid?

The canonical SMILES for 3-[[[(3S,4S)-3-(2,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[(1R,2R)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid is CS(=O)N[C@@H]1CCCC[C@H]1N1C(=O)c2ccccc2[C@H](C(=O)NOCc2cccc(C(=O)O)c2)[C@H]1C1CC=C(Cl)C=C1Cl.

What is the InChIKey of 3-[[[(3S,4S)-3-(2,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[(1R,2R)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid?

The InChIKey is WSFMNRBXNQVOTF-CJCMRHLNSA-N. The full InChI is InChI=1S/C31H33Cl2N3O6S/c1-43(41)35-25-11-4-5-12-26(25)36-28(23-14-13-20(32)16-24(23)33)27(21-9-2-3-10-22(21)30(36)38)29(37)34-42-17-18-7-6-8-19(15-18)31(39)40/h2-3,6-10,13,15-16,23,25-28,35H,4-5,11-12,14,17H2,1H3,(H,34,37)(H,39,40)/t23?,25-,26-,27+,28-,43?/m1/s1.

What are the key properties of 3-[[[(3S,4S)-3-(2,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[(1R,2R)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid?

3-[[[(3S,4S)-3-(2,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[(1R,2R)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid has a molecular weight of 646.59 g/mol, XLogP of 5.00, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[(3S,4S)-3-(2,4-dichlorocyclohexa-2,4-dien-1-yl)-2-[(1R,2R)-2-(methanesulfinamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]oxymethyl]benzoic acid is sourced from PubChem (CID 89030204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).