N-(2,5-dimethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

C17H18N2O3S2 — CID 20927713

IUPACN-(2,5-dimethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)c1
InChIInChI=1S/C17H18N2O3S2/c1-11-3-4-12(2)14(9-11)19-24(21,22)13-5-6-16-15(10-13)18-17(20)7-8-23-16/h3-6,9-10,19H,7-8H2,1-2H3,(H,18,20)
InChIKeyIZJXPNMZCXFBOA-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.54
Rot. Bonds3

About N-(2,5-dimethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

N-(2,5-dimethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 20927713) has the molecular formula C17H18N2O3S2 and a molecular weight of 362.48 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID20927713
Molecular FormulaC17H18N2O3S2
Molecular Weight362.48 g/mol
Exact Mass362.08
IUPAC NameN-(2,5-dimethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)c1
InChIInChI=1S/C17H18N2O3S2/c1-11-3-4-12(2)14(9-11)19-24(21,22)13-5-6-16-15(10-13)18-17(20)7-8-23-16/h3-6,9-10,19H,7-8H2,1-2H3,(H,18,20)
InChIKeyIZJXPNMZCXFBOA-UHFFFAOYSA-N
XLogP3.54
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of N-(2,5-dimethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 20927713) is N-(2,5-dimethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is Cc1ccc(C)c(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is IZJXPNMZCXFBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3S2/c1-11-3-4-12(2)14(9-11)19-24(21,22)13-5-6-16-15(10-13)18-17(20)7-8-23-16/h3-6,9-10,19H,7-8H2,1-2H3,(H,18,20).
What are the key properties of N-(2,5-dimethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
N-(2,5-dimethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 362.48 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 20927713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).