N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

C16H16N2O3S2 — CID 20927765

IUPACN-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1
InChIInChI=1S/C16H16N2O3S2/c1-11-2-4-12(5-3-11)18-23(20,21)13-6-7-15-14(10-13)17-16(19)8-9-22-15/h2-7,10,18H,8-9H2,1H3,(H,17,19)
InChIKeyLZRIVDXZWOXXLS-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.23
Rot. Bonds3

About N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 20927765) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID20927765
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC NameN-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1
InChIInChI=1S/C16H16N2O3S2/c1-11-2-4-12(5-3-11)18-23(20,21)13-6-7-15-14(10-13)17-16(19)8-9-22-15/h2-7,10,18H,8-9H2,1H3,(H,17,19)
InChIKeyLZRIVDXZWOXXLS-UHFFFAOYSA-N
XLogP3.23
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide with MolForge

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Related Compounds

N-[4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]phenyl]acetamide
CID 45494168
N-(4-cyanophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 46335625
N-(3,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 51044110
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
(3R)-N-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]butanamide
CID 95090064
ethyl 3-(4-methylphenyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]propanoate
CID 46336601
N-[3-(1,2-oxazol-5-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927782
3-methyl-N-(3-oxo-4H-1,4-benzothiazin-6-yl)benzenesulfonamide
CID 110778775
3-oxo-N-(2,4,6-trimethylphenyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 22550030
N-(4-cyanophenyl)-3-oxo-4H-1,4-benzothiazine-6-sulfonamide
CID 110759482

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 20927765) is N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is Cc1ccc(NS(=O)(=O)c2ccc3c(c2)NC(=O)CCS3)cc1.
What is the InChIKey of N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is LZRIVDXZWOXXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c1-11-2-4-12(5-3-11)18-23(20,21)13-6-7-15-14(10-13)17-16(19)8-9-22-15/h2-7,10,18H,8-9H2,1H3,(H,17,19).
What are the key properties of N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 348.45 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 20927765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).