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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Related Compounds

N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
CID 90129962
4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide
CID 90130072
2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(1,1-dioxothiazinan-2-yl)benzenesulfonamide
CID 90129948
N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline
CID 144620827
N-[2-chloro-4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline;ethane
CID 144620826
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzenesulfonamide
CID 123931262
4-(1,1-dioxothiazinan-2-yl)-N-phenylbenzenesulfonamide
CID 7517150
4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzamide
CID 90129985
4-(1,1-dioxothiazinan-2-yl)-N-(4-ethylphenyl)benzenesulfonamide
CID 7517145
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfonamide
CID 118462982
N-(3,4-difluoro-5-isoquinolin-1-ylphenyl)-4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzamide
CID 90130319
2-chloro-N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzenesulfonamide;2-chloro-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-isoquinolin-1-yl-4-methylphenyl)benzenesulfonamide;2-chloro-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-[4-methyl-3-(1,6-naphthyridin-2-yl)phenyl]benzenesulfonamide;4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfonamide
CID 158207413

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).