N-[4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]phenyl]acetamide

C17H17N3O4S2 — CID 45494168

IUPACN-[4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1
InChIInChI=1S/C17H17N3O4S2/c1-11(21)18-12-2-4-13(5-3-12)20-26(23,24)14-6-7-16-15(10-14)19-17(22)8-9-25-16/h2-7,10,20H,8-9H2,1H3,(H,18,21)(H,19,22)
InChIKeyHBQBROIKXLXRKB-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.88
Rot. Bonds4

About N-[4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]phenyl]acetamide

N-[4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]phenyl]acetamide (PubChem CID 45494168) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-[4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]phenyl]acetamide
PubChem CID45494168
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC NameN-[4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1
InChIInChI=1S/C17H17N3O4S2/c1-11(21)18-12-2-4-13(5-3-12)20-26(23,24)14-6-7-16-15(10-14)19-17(22)8-9-25-16/h2-7,10,20H,8-9H2,1H3,(H,18,21)(H,19,22)
InChIKeyHBQBROIKXLXRKB-UHFFFAOYSA-N
XLogP2.88
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]phenyl]acetamide with MolForge

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Related Compounds

N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927765
N-(3,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 51044110
N-(4-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 46335625
N-[3-[(3-oxo-4H-1,4-benzothiazin-6-yl)sulfonylamino]phenyl]acetamide
CID 45491872
N-(3-methylsulfanylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927733
4-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927795
N-(2-ethyl-6-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927737
N-(4-fluorophenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 53122030
(3R)-N-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95090064
N-[3-(1,2-oxazol-5-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927782
N-(3,4-dimethylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53121957
(3S)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]-N-phenylbutanamide
CID 95090076

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]phenyl]acetamide?
The IUPAC name of N-[4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]phenyl]acetamide (CID 45494168) is N-[4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]phenyl]acetamide?
The canonical SMILES for N-[4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]phenyl]acetamide is CC(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1.
What is the InChIKey of N-[4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]phenyl]acetamide?
The InChIKey is HBQBROIKXLXRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-11(21)18-12-2-4-13(5-3-12)20-26(23,24)14-6-7-16-15(10-14)19-17(22)8-9-25-16/h2-7,10,20H,8-9H2,1H3,(H,18,21)(H,19,22).
What are the key properties of N-[4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]phenyl]acetamide?
N-[4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]phenyl]acetamide has a molecular weight of 391.47 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]phenyl]acetamide is sourced from PubChem (CID 45494168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).