N-[(2-methylphenyl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide

C20H22N2O4S2 — CID 53122003

IUPACN-[(2-methylphenyl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
SMILESCc1ccccc1CNC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C20H22N2O4S2/c1-14-4-2-3-5-15(14)13-21-19(23)9-11-28(25,26)16-6-7-18-17(12-16)22-20(24)8-10-27-18/h2-7,12H,8-11,13H2,1H3,(H,21,23)(H,22,24)
InChIKeyOEZDOZJFQFSAMM-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.91
Rot. Bonds6

About N-[(2-methylphenyl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide

N-[(2-methylphenyl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide (PubChem CID 53122003) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
PubChem CID53122003
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC NameN-[(2-methylphenyl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
SMILESCc1ccccc1CNC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C20H22N2O4S2/c1-14-4-2-3-5-15(14)13-21-19(23)9-11-28(25,26)16-6-7-18-17(12-16)22-20(24)8-10-27-18/h2-7,12H,8-11,13H2,1H3,(H,21,23)(H,22,24)
InChIKeyOEZDOZJFQFSAMM-UHFFFAOYSA-N
XLogP2.91
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2-methylphenyl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide 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-[(5-methylfuran-2-yl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53121983
N-[(3-methoxyphenyl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53121967
N-(3,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53121957
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53121942
7-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 53121941
2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-(thiophen-2-ylmethyl)propanamide
CID 53122117
N-(5-chloro-2-methoxyphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53121975
7-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]sulfonyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 53121939
N-[(4-methoxyphenyl)methyl]-3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551657
N-(2-ethyl-6-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927737
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 8563151
N-(2,6-dimethylphenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090403

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?
The IUPAC name of N-[(2-methylphenyl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide (CID 53122003) is N-[(2-methylphenyl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?
The canonical SMILES for N-[(2-methylphenyl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide is Cc1ccccc1CNC(=O)CCS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2.
What is the InChIKey of N-[(2-methylphenyl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?
The InChIKey is OEZDOZJFQFSAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-14-4-2-3-5-15(14)13-21-19(23)9-11-28(25,26)16-6-7-18-17(12-16)22-20(24)8-10-27-18/h2-7,12H,8-11,13H2,1H3,(H,21,23)(H,22,24).
What are the key properties of N-[(2-methylphenyl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide?
N-[(2-methylphenyl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide has a molecular weight of 418.54 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide is sourced from PubChem (CID 53122003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).