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

C21H25N3O4S2 — CID 20927815

IUPAC2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]-N-[2-(4-methylphenyl)ethyl]acetamide
SMILESCc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1
InChIInChI=1S/C21H25N3O4S2/c1-15-3-5-16(6-4-15)9-11-22-21(26)14-24(2)30(27,28)17-7-8-19-18(13-17)23-20(25)10-12-29-19/h3-8,13H,9-12,14H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyXJTHKELSTUCWCG-UHFFFAOYSA-N
MW447.58 g/mol
LogP2.41
Rot. Bonds7

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

2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]-N-[2-(4-methylphenyl)ethyl]acetamide (PubChem CID 20927815) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]-N-[2-(4-methylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]-N-[2-(4-methylphenyl)ethyl]acetamide
PubChem CID20927815
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC Name2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]-N-[2-(4-methylphenyl)ethyl]acetamide
SMILESCc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1
InChIInChI=1S/C21H25N3O4S2/c1-15-3-5-16(6-4-15)9-11-22-21(26)14-24(2)30(27,28)17-7-8-19-18(13-17)23-20(25)10-12-29-19/h3-8,13H,9-12,14H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyXJTHKELSTUCWCG-UHFFFAOYSA-N
XLogP2.41
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cycloheptyl-2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]acetamide
CID 20927802
N-[2-(4-methylphenyl)ethyl]-2-[methyl-(1,3,3-trimethyl-2-oxoindol-5-yl)sulfonylamino]acetamide
CID 22518700
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[methyl-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]amino]acetamide
CID 3241444
(3R)-N-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95090064
N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927765
N-[(4-methylphenyl)methyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 33239051
N-[2-(4-fluorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxamide
CID 18159155
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 24536757
2-[(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-methylamino]-N-(2-phenylethyl)acetamide
CID 20876066
N-[(4-fluorophenyl)methyl]-2-[methyl-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)sulfonyl]amino]acetamide
CID 20862475
(3S)-N-(2-methoxyethyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95090012
N-(3,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53121957

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]-N-[2-(4-methylphenyl)ethyl]acetamide?
The IUPAC name of 2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]-N-[2-(4-methylphenyl)ethyl]acetamide (CID 20927815) is 2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]-N-[2-(4-methylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]-N-[2-(4-methylphenyl)ethyl]acetamide?
The canonical SMILES for 2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]-N-[2-(4-methylphenyl)ethyl]acetamide is Cc1ccc(CCNC(=O)CN(C)S(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1.
What is the InChIKey of 2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]-N-[2-(4-methylphenyl)ethyl]acetamide?
The InChIKey is XJTHKELSTUCWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c1-15-3-5-16(6-4-15)9-11-22-21(26)14-24(2)30(27,28)17-7-8-19-18(13-17)23-20(25)10-12-29-19/h3-8,13H,9-12,14H2,1-2H3,(H,22,26)(H,23,25).
What are the key properties of 2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]-N-[2-(4-methylphenyl)ethyl]acetamide?
2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]-N-[2-(4-methylphenyl)ethyl]acetamide has a molecular weight of 447.58 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]amino]-N-[2-(4-methylphenyl)ethyl]acetamide is sourced from PubChem (CID 20927815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).