2-methyl-4-oxo-N-propyl-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

C13H18N2O3S2 — CID 20935213

IUPAC2-methyl-4-oxo-N-propyl-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCCCNS(=O)(=O)c1ccc2c(c1)NC(=O)CC(C)S2
InChIInChI=1S/C13H18N2O3S2/c1-3-6-14-20(17,18)10-4-5-12-11(8-10)15-13(16)7-9(2)19-12/h4-5,8-9,14H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyKULQJSZODYKQGS-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.20
Rot. Bonds4

About 2-methyl-4-oxo-N-propyl-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

2-methyl-4-oxo-N-propyl-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 20935213) has the molecular formula C13H18N2O3S2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-methyl-4-oxo-N-propyl-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound Name2-methyl-4-oxo-N-propyl-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID20935213
Molecular FormulaC13H18N2O3S2
Molecular Weight314.43 g/mol
Exact Mass314.08
IUPAC Name2-methyl-4-oxo-N-propyl-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCCCNS(=O)(=O)c1ccc2c(c1)NC(=O)CC(C)S2
InChIInChI=1S/C13H18N2O3S2/c1-3-6-14-20(17,18)10-4-5-12-11(8-10)15-13(16)7-9(2)19-12/h4-5,8-9,14H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyKULQJSZODYKQGS-UHFFFAOYSA-N
XLogP2.20
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

N-(2-methoxyethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935231
N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935713
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935194
2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonyl chloride
CID 53212004
2-methyl-4-oxo-N-[(3,4,5-triethoxyphenyl)methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935288
2-methyl-4-oxo-N-(4-propan-2-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935240
N-(3-bromophenyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935281
N-(3-chloro-4-fluorophenyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935248
2-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935254
N-(2-methoxyethyl)-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122184
2-methyl-N-[4-(1,2-oxazol-5-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935284
N-(3,5-dimethylphenyl)-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122182

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-N-propyl-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of 2-methyl-4-oxo-N-propyl-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 20935213) is 2-methyl-4-oxo-N-propyl-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for 2-methyl-4-oxo-N-propyl-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for 2-methyl-4-oxo-N-propyl-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is CCCNS(=O)(=O)c1ccc2c(c1)NC(=O)CC(C)S2.
What is the InChIKey of 2-methyl-4-oxo-N-propyl-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is KULQJSZODYKQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S2/c1-3-6-14-20(17,18)10-4-5-12-11(8-10)15-13(16)7-9(2)19-12/h4-5,8-9,14H,3,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-4-oxo-N-propyl-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
2-methyl-4-oxo-N-propyl-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 314.43 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-N-propyl-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 20935213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).