4-(1,1-dioxothiazepan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide

C27H27N3O4S2 — CID 90130060

IUPAC4-(1,1-dioxothiazepan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N3CCCCCS3(=O)=O)cc2)cc1-c1nccc2ccccc12
InChIInChI=1S/C27H27N3O4S2/c1-20-9-10-22(19-26(20)27-25-8-4-3-7-21(25)15-16-28-27)29-36(33,34)24-13-11-23(12-14-24)30-17-5-2-6-18-35(30,31)32/h3-4,7-16,19,29H,2,5-6,17-18H2,1H3
InChIKeyMZZUFGFQIMTNLB-UHFFFAOYSA-N
MW521.66 g/mol
LogP5.33
Rot. Bonds5

About 4-(1,1-dioxothiazepan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide

4-(1,1-dioxothiazepan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide (PubChem CID 90130060) has the molecular formula C27H27N3O4S2 and a molecular weight of 521.66 g/mol. Its IUPAC name is 4-(1,1-dioxothiazepan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(1,1-dioxothiazepan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide
PubChem CID90130060
Molecular FormulaC27H27N3O4S2
Molecular Weight521.66 g/mol
Exact Mass521.14
IUPAC Name4-(1,1-dioxothiazepan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(N3CCCCCS3(=O)=O)cc2)cc1-c1nccc2ccccc12
InChIInChI=1S/C27H27N3O4S2/c1-20-9-10-22(19-26(20)27-25-8-4-3-7-21(25)15-16-28-27)29-36(33,34)24-13-11-23(12-14-24)30-17-5-2-6-18-35(30,31)32/h3-4,7-16,19,29H,2,5-6,17-18H2,1H3
InChIKeyMZZUFGFQIMTNLB-UHFFFAOYSA-N
XLogP5.33
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiazepan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide?
The IUPAC name of 4-(1,1-dioxothiazepan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide (CID 90130060) is 4-(1,1-dioxothiazepan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-(1,1-dioxothiazepan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 4-(1,1-dioxothiazepan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide is Cc1ccc(NS(=O)(=O)c2ccc(N3CCCCCS3(=O)=O)cc2)cc1-c1nccc2ccccc12.
What is the InChIKey of 4-(1,1-dioxothiazepan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide?
The InChIKey is MZZUFGFQIMTNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S2/c1-20-9-10-22(19-26(20)27-25-8-4-3-7-21(25)15-16-28-27)29-36(33,34)24-13-11-23(12-14-24)30-17-5-2-6-18-35(30,31)32/h3-4,7-16,19,29H,2,5-6,17-18H2,1H3.
What are the key properties of 4-(1,1-dioxothiazepan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide?
4-(1,1-dioxothiazepan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide has a molecular weight of 521.66 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxothiazepan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 90130060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).