4-oxo-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

C20H23N3O4S2 — CID 46585374

IUPAC4-oxo-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESCC(C)NS(=O)(=O)c1cccc(CNC(=O)c2ccc3c(c2)NC(=O)CCS3)c1
InChIInChI=1S/C20H23N3O4S2/c1-13(2)23-29(26,27)16-5-3-4-14(10-16)12-21-20(25)15-6-7-18-17(11-15)22-19(24)8-9-28-18/h3-7,10-11,13,23H,8-9,12H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyIFENKZZCPMRYDO-UHFFFAOYSA-N
MW433.56 g/mol
LogP2.74
Rot. Bonds6

About 4-oxo-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide

4-oxo-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (PubChem CID 46585374) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 4-oxo-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.

Molecular Properties

Compound Name4-oxo-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
PubChem CID46585374
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC Name4-oxo-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
SMILESCC(C)NS(=O)(=O)c1cccc(CNC(=O)c2ccc3c(c2)NC(=O)CCS3)c1
InChIInChI=1S/C20H23N3O4S2/c1-13(2)23-29(26,27)16-5-3-4-14(10-16)12-21-20(25)15-6-7-18-17(11-15)22-19(24)8-9-28-18/h3-7,10-11,13,23H,8-9,12H2,1-2H3,(H,21,25)(H,22,24)
InChIKeyIFENKZZCPMRYDO-UHFFFAOYSA-N
XLogP2.74
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-oxo-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 33239051
4-[[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carbonyl)amino]methyl]benzoic acid
CID 126776671
3-(2,2-dimethylpropanoylamino)-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]benzamide
CID 46582053
N-[(4-fluorophenyl)methyl]-3-(propan-2-ylsulfamoyl)benzamide
CID 26796224
4-oxo-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 17454034
3-(propan-2-ylsulfamoyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 26887138
4-oxo-N-pentyl-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 32684583
N-[(2S)-1-aminopropan-2-yl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide;hydrochloride
CID 120507401
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 47043399
N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 43059176
N-[3-oxo-3-[[3-(propan-2-ylsulfamoyl)phenyl]methylamino]propyl]benzamide
CID 46585360
N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 18159155

Frequently Asked Questions

What is the IUPAC name of 4-oxo-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The IUPAC name of 4-oxo-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide (CID 46585374) is 4-oxo-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide.
What is the SMILES notation for 4-oxo-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The canonical SMILES for 4-oxo-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is CC(C)NS(=O)(=O)c1cccc(CNC(=O)c2ccc3c(c2)NC(=O)CCS3)c1.
What is the InChIKey of 4-oxo-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
The InChIKey is IFENKZZCPMRYDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-13(2)23-29(26,27)16-5-3-4-14(10-16)12-21-20(25)15-6-7-18-17(11-15)22-19(24)8-9-28-18/h3-7,10-11,13,23H,8-9,12H2,1-2H3,(H,21,25)(H,22,24).
What are the key properties of 4-oxo-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide?
4-oxo-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide has a molecular weight of 433.56 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-N-[[3-(propan-2-ylsulfamoyl)phenyl]methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide is sourced from PubChem (CID 46585374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).