N-(2-ethyl-6-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

C18H20N2O3S2 — CID 20927737

IUPACN-(2-ethyl-6-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCCc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C18H20N2O3S2/c1-3-13-6-4-5-12(2)18(13)20-25(22,23)14-7-8-16-15(11-14)19-17(21)9-10-24-16/h4-8,11,20H,3,9-10H2,1-2H3,(H,19,21)
InChIKeyBIKROBYRNISVED-UHFFFAOYSA-N
MW376.50 g/mol
LogP3.79
Rot. Bonds4

About N-(2-ethyl-6-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

N-(2-ethyl-6-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 20927737) has the molecular formula C18H20N2O3S2 and a molecular weight of 376.50 g/mol. Its IUPAC name is N-(2-ethyl-6-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-(2-ethyl-6-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID20927737
Molecular FormulaC18H20N2O3S2
Molecular Weight376.50 g/mol
Exact Mass376.09
IUPAC NameN-(2-ethyl-6-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCCc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C18H20N2O3S2/c1-3-13-6-4-5-12(2)18(13)20-25(22,23)14-7-8-16-15(11-14)19-17(21)9-10-24-16/h4-8,11,20H,3,9-10H2,1-2H3,(H,19,21)
InChIKeyBIKROBYRNISVED-UHFFFAOYSA-N
XLogP3.79
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927765
N-(3-methylsulfanylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927733
N-[4-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonylamino]phenyl]acetamide
CID 45494168
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-(2-ethyl-6-methylphenyl)-6-oxo-1H-pyridine-3-sulfonamide
CID 43629071
3-oxo-N-(2,4,6-trimethylphenyl)-4H-1,4-benzothiazine-6-sulfonamide
CID 22550030
N-[(2-methylphenyl)methyl]-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122003
N-(2,6-dimethylphenyl)-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 20927828
4-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927795
N-[3-(1,2-oxazol-5-yl)phenyl]-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927782
(2S)-N-(3-ethylphenyl)-2-methyl-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 95090138

Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of N-(2-ethyl-6-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 20927737) is N-(2-ethyl-6-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for N-(2-ethyl-6-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for N-(2-ethyl-6-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is CCc1cccc(C)c1NS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2.
What is the InChIKey of N-(2-ethyl-6-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is BIKROBYRNISVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S2/c1-3-13-6-4-5-12(2)18(13)20-25(22,23)14-7-8-16-15(11-14)19-17(21)9-10-24-16/h4-8,11,20H,3,9-10H2,1-2H3,(H,19,21).
What are the key properties of N-(2-ethyl-6-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
N-(2-ethyl-6-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 376.50 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 20927737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).