5-acetyl-N-cyclopentyl-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

C16H22N2O3S2 — CID 20947042

IUPAC5-acetyl-N-cyclopentyl-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCC(=O)N1CCCSc2ccc(S(=O)(=O)NC3CCCC3)cc21
InChIInChI=1S/C16H22N2O3S2/c1-12(19)18-9-4-10-22-16-8-7-14(11-15(16)18)23(20,21)17-13-5-2-3-6-13/h7-8,11,13,17H,2-6,9-10H2,1H3
InChIKeyYAQRWKJDLDOPJV-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.76
Rot. Bonds3

About 5-acetyl-N-cyclopentyl-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

5-acetyl-N-cyclopentyl-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 20947042) has the molecular formula C16H22N2O3S2 and a molecular weight of 354.50 g/mol. Its IUPAC name is 5-acetyl-N-cyclopentyl-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound Name5-acetyl-N-cyclopentyl-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID20947042
Molecular FormulaC16H22N2O3S2
Molecular Weight354.50 g/mol
Exact Mass354.11
IUPAC Name5-acetyl-N-cyclopentyl-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCC(=O)N1CCCSc2ccc(S(=O)(=O)NC3CCCC3)cc21
InChIInChI=1S/C16H22N2O3S2/c1-12(19)18-9-4-10-22-16-8-7-14(11-15(16)18)23(20,21)17-13-5-2-3-6-13/h7-8,11,13,17H,2-6,9-10H2,1H3
InChIKeyYAQRWKJDLDOPJV-UHFFFAOYSA-N
XLogP2.76
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-acetyl-N-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083558
1-acetyl-N-cyclopentyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 3388851
1-acetyl-N-cycloheptyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 3453929
5-acetyl-N-(3-ethylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083611
4-acetyl-N-cyclopropyl-2-methyl-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283671
5-acetyl-N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083587
5-acetyl-N-(2-bromo-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083586
4-acetyl-N-(4-acetylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549916
5-acetyl-N-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083701
5-acetyl-N-(2-chloro-4-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083631
4-acetyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549985
5-acetyl-N-[2-(4-sulfamoylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083630

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-cyclopentyl-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of 5-acetyl-N-cyclopentyl-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 20947042) is 5-acetyl-N-cyclopentyl-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for 5-acetyl-N-cyclopentyl-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for 5-acetyl-N-cyclopentyl-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is CC(=O)N1CCCSc2ccc(S(=O)(=O)NC3CCCC3)cc21.
What is the InChIKey of 5-acetyl-N-cyclopentyl-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is YAQRWKJDLDOPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S2/c1-12(19)18-9-4-10-22-16-8-7-14(11-15(16)18)23(20,21)17-13-5-2-3-6-13/h7-8,11,13,17H,2-6,9-10H2,1H3.
What are the key properties of 5-acetyl-N-cyclopentyl-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
5-acetyl-N-cyclopentyl-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 354.50 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-cyclopentyl-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 20947042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).