acetic acid;4-chloro-N-[4-[7-[(5-chloro-2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-2,5-dimethylbenzenesulfonamide

C29H33Cl2F2N3O6S2 — CID 159688137

About acetic acid;4-chloro-N-[4-[7-[(5-chloro-2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-2,5-dimethylbenzenesulfonamide

acetic acid;4-chloro-N-[4-[7-[(5-chloro-2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-2,5-dimethylbenzenesulfonamide (PubChem CID 159688137) has the molecular formula C29H33Cl2F2N3O6S2 and a molecular weight of 692.63 g/mol. Its IUPAC name is acetic acid;4-chloro-N-[4-[7-[(5-chloro-2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: acetic acid;4-chloro-N-[4-[7-[(5-chloro-2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-2,5-dimethylbenzenesulfonamide
• PubChem CID: 159688137
• Molecular Formula: C29H33Cl2F2N3O6S2
• Molecular Weight: 692.63 g/mol
• Exact Mass: 691.12
• IUPAC Name: acetic acid;4-chloro-N-[4-[7-[(5-chloro-2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-2,5-dimethylbenzenesulfonamide
• SMILES: CC(=O)O.Cc1cc(S(=O)(=O)NCCCCN2CCc3ccc(NS(=O)(=O)c4cc(Cl)c(F)cc4F)cc3C2)c(C)cc1Cl
• InChI: InChI=1S/C27H29Cl2F2N3O4S2.C2H4O2/c1-17-12-26(18(2)11-22(17)28)39(35,36)32-8-3-4-9-34-10-7-19-5-6-21(13-20(19)16-34)33-40(37,38)27-14-23(29)24(30)15-25(27)31;1-2(3)4/h5-6,11-15,32-33H,3-4,7-10,16H2,1-2H3;1H3,(H,3,4)
• InChIKey: IGBUHWXQCWPRPH-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 132.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.63
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-chloro-N-[4-[7-[(5-chloro-2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-2,5-dimethylbenzenesulfonamide?

The IUPAC name of acetic acid;4-chloro-N-[4-[7-[(5-chloro-2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-2,5-dimethylbenzenesulfonamide (CID 159688137) is acetic acid;4-chloro-N-[4-[7-[(5-chloro-2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-2,5-dimethylbenzenesulfonamide.

What is the SMILES notation for acetic acid;4-chloro-N-[4-[7-[(5-chloro-2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-2,5-dimethylbenzenesulfonamide?

The canonical SMILES for acetic acid;4-chloro-N-[4-[7-[(5-chloro-2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-2,5-dimethylbenzenesulfonamide is CC(=O)O.Cc1cc(S(=O)(=O)NCCCCN2CCc3ccc(NS(=O)(=O)c4cc(Cl)c(F)cc4F)cc3C2)c(C)cc1Cl.

What is the InChIKey of acetic acid;4-chloro-N-[4-[7-[(5-chloro-2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-2,5-dimethylbenzenesulfonamide?

The InChIKey is IGBUHWXQCWPRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2F2N3O4S2.C2H4O2/c1-17-12-26(18(2)11-22(17)28)39(35,36)32-8-3-4-9-34-10-7-19-5-6-21(13-20(19)16-34)33-40(37,38)27-14-23(29)24(30)15-25(27)31;1-2(3)4/h5-6,11-15,32-33H,3-4,7-10,16H2,1-2H3;1H3,(H,3,4).

What are the key properties of acetic acid;4-chloro-N-[4-[7-[(5-chloro-2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-2,5-dimethylbenzenesulfonamide?

acetic acid;4-chloro-N-[4-[7-[(5-chloro-2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 692.63 g/mol, XLogP of 5.90, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-chloro-N-[4-[7-[(5-chloro-2,4-difluorophenyl)sulfonylamino]-3,4-dihydro-1H-isoquinolin-2-yl]butyl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 159688137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).