5-acetyl-N-(3-ethylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

C19H22N2O3S2 — CID 53083611

IUPAC5-acetyl-N-(3-ethylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCCc1cccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCCS3)c1
InChIInChI=1S/C19H22N2O3S2/c1-3-15-6-4-7-16(12-15)20-26(23,24)17-8-9-19-18(13-17)21(14(2)22)10-5-11-25-19/h4,6-9,12-13,20H,3,5,10-11H2,1-2H3
InChIKeyYYUQVEOKNJGEMY-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.90
Rot. Bonds4

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

5-acetyl-N-(3-ethylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 53083611) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 5-acetyl-N-(3-ethylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound Name5-acetyl-N-(3-ethylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID53083611
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC Name5-acetyl-N-(3-ethylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCCc1cccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCCS3)c1
InChIInChI=1S/C19H22N2O3S2/c1-3-15-6-4-7-16(12-15)20-26(23,24)17-8-9-19-18(13-17)21(14(2)22)10-5-11-25-19/h4,6-9,12-13,20H,3,5,10-11H2,1-2H3
InChIKeyYYUQVEOKNJGEMY-UHFFFAOYSA-N
XLogP3.90
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-acetyl-N-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083558
4-acetyl-N-(3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549985
5-acetyl-N-[4-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083701
ethyl 4-[(4-acetyl-2,3-dihydro-1,4-benzothiazin-6-yl)sulfonylamino]benzoate
CID 46283531
4-acetyl-N-(4-acetylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549916
5-acetyl-N-cyclopentyl-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20947042
5-acetyl-N-[2-(4-sulfamoylphenyl)ethyl]-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083630
5-acetyl-N-(2,5-diethoxyphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083633
5-acetyl-N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083587
5-acetyl-N-(2-bromo-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083586
4-acetyl-N-(4-bromo-3-methylphenyl)-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 22549917
5-acetyl-N-(2-chloro-4-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083631

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-N-(3-ethylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of 5-acetyl-N-(3-ethylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 53083611) is 5-acetyl-N-(3-ethylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for 5-acetyl-N-(3-ethylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for 5-acetyl-N-(3-ethylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is CCc1cccc(NS(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCCS3)c1.
What is the InChIKey of 5-acetyl-N-(3-ethylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is YYUQVEOKNJGEMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-3-15-6-4-7-16(12-15)20-26(23,24)17-8-9-19-18(13-17)21(14(2)22)10-5-11-25-19/h4,6-9,12-13,20H,3,5,10-11H2,1-2H3.
What are the key properties of 5-acetyl-N-(3-ethylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
5-acetyl-N-(3-ethylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 390.53 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-N-(3-ethylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 53083611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).