[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-sulfamoylphenyl)phenyl]methyl]amino]cyclohexyl]methylcarbamic acid

C31H30ClF2N3O6S2 — CID 69187609

About [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-sulfamoylphenyl)phenyl]methyl]amino]cyclohexyl]methylcarbamic acid

[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-sulfamoylphenyl)phenyl]methyl]amino]cyclohexyl]methylcarbamic acid (PubChem CID 69187609) has the molecular formula C31H30ClF2N3O6S2 and a molecular weight of 678.18 g/mol. Its IUPAC name is [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-sulfamoylphenyl)phenyl]methyl]amino]cyclohexyl]methylcarbamic acid.

Molecular Properties

• Compound Name: [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-sulfamoylphenyl)phenyl]methyl]amino]cyclohexyl]methylcarbamic acid
• PubChem CID: 69187609
• Molecular Formula: C31H30ClF2N3O6S2
• Molecular Weight: 678.18 g/mol
• Exact Mass: 677.12
• IUPAC Name: [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-sulfamoylphenyl)phenyl]methyl]amino]cyclohexyl]methylcarbamic acid
• SMILES: COc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(CNC(=O)O)CC1
• InChI: InChI=1S/C31H30ClF2N3O6S2/c1-43-25-13-6-19(18-4-9-22(10-5-18)45(35,41)42)14-20(25)16-37(21-7-2-17(3-8-21)15-36-31(39)40)30(38)29-27(32)26-23(33)11-12-24(34)28(26)44-29/h4-6,9-14,17,21,36H,2-3,7-8,15-16H2,1H3,(H,39,40)(H2,35,41,42)
• InChIKey: PAFPPWFXWQIHKO-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 139.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.18
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-sulfamoylphenyl)phenyl]methyl]amino]cyclohexyl]methylcarbamic acid?

The IUPAC name of [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-sulfamoylphenyl)phenyl]methyl]amino]cyclohexyl]methylcarbamic acid (CID 69187609) is [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-sulfamoylphenyl)phenyl]methyl]amino]cyclohexyl]methylcarbamic acid.

What is the SMILES notation for [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-sulfamoylphenyl)phenyl]methyl]amino]cyclohexyl]methylcarbamic acid?

The canonical SMILES for [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-sulfamoylphenyl)phenyl]methyl]amino]cyclohexyl]methylcarbamic acid is COc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1CN(C(=O)c1sc2c(F)ccc(F)c2c1Cl)C1CCC(CNC(=O)O)CC1.

What is the InChIKey of [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-sulfamoylphenyl)phenyl]methyl]amino]cyclohexyl]methylcarbamic acid?

The InChIKey is PAFPPWFXWQIHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF2N3O6S2/c1-43-25-13-6-19(18-4-9-22(10-5-18)45(35,41)42)14-20(25)16-37(21-7-2-17(3-8-21)15-36-31(39)40)30(38)29-27(32)26-23(33)11-12-24(34)28(26)44-29/h4-6,9-14,17,21,36H,2-3,7-8,15-16H2,1H3,(H,39,40)(H2,35,41,42).

What are the key properties of [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-sulfamoylphenyl)phenyl]methyl]amino]cyclohexyl]methylcarbamic acid?

[4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-sulfamoylphenyl)phenyl]methyl]amino]cyclohexyl]methylcarbamic acid has a molecular weight of 678.18 g/mol, XLogP of 6.62, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3-chloro-4,7-difluoro-1-benzothiophene-2-carbonyl)-[[2-methoxy-5-(4-sulfamoylphenyl)phenyl]methyl]amino]cyclohexyl]methylcarbamic acid is sourced from PubChem (CID 69187609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).