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

C18H20N2O3S2 — CID 20935413

IUPACN,3-dimethyl-N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)CS3)cc1
InChIInChI=1S/C18H20N2O3S2/c1-12-4-6-14(7-5-12)20(3)25(22,23)15-8-9-17-16(10-15)19-18(21)13(2)11-24-17/h4-10,13H,11H2,1-3H3,(H,19,21)
InChIKeyNJSVNOQLSQVWIC-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.50
Rot. Bonds3

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

N,3-dimethyl-N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 20935413) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is N,3-dimethyl-N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound NameN,3-dimethyl-N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID20935413
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC NameN,3-dimethyl-N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)CS3)cc1
InChIInChI=1S/C18H20N2O3S2/c1-12-4-6-14(7-5-12)20(3)25(22,23)15-8-9-17-16(10-15)19-18(21)13(2)11-24-17/h4-10,13H,11H2,1-3H3,(H,19,21)
InChIKeyNJSVNOQLSQVWIC-UHFFFAOYSA-N
XLogP3.50
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of N,3-dimethyl-N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 20935413) is N,3-dimethyl-N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for N,3-dimethyl-N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for N,3-dimethyl-N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is Cc1ccc(N(C)S(=O)(=O)c2ccc3c(c2)NC(=O)C(C)CS3)cc1.
What is the InChIKey of N,3-dimethyl-N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is NJSVNOQLSQVWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c1-12-4-6-14(7-5-12)20(3)25(22,23)15-8-9-17-16(10-15)19-18(21)13(2)11-24-17/h4-10,13H,11H2,1-3H3,(H,19,21).
What are the key properties of N,3-dimethyl-N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
N,3-dimethyl-N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 376.50 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 20935413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).