2-methyl-4-oxo-N-[(3,4,5-triethoxyphenyl)methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

C23H30N2O6S2 — CID 20935288

IUPAC2-methyl-4-oxo-N-[(3,4,5-triethoxyphenyl)methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCCOc1cc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CC(C)S3)cc(OCC)c1OCC
InChIInChI=1S/C23H30N2O6S2/c1-5-29-19-11-16(12-20(30-6-2)23(19)31-7-3)14-24-33(27,28)17-8-9-21-18(13-17)25-22(26)10-15(4)32-21/h8-9,11-13,15,24H,5-7,10,14H2,1-4H3,(H,25,26)
InChIKeyGXDIZJCGSLTDOH-UHFFFAOYSA-N
MW494.64 g/mol
LogP4.18
Rot. Bonds10

About 2-methyl-4-oxo-N-[(3,4,5-triethoxyphenyl)methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide

2-methyl-4-oxo-N-[(3,4,5-triethoxyphenyl)methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 20935288) has the molecular formula C23H30N2O6S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-methyl-4-oxo-N-[(3,4,5-triethoxyphenyl)methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound Name2-methyl-4-oxo-N-[(3,4,5-triethoxyphenyl)methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID20935288
Molecular FormulaC23H30N2O6S2
Molecular Weight494.64 g/mol
Exact Mass494.15
IUPAC Name2-methyl-4-oxo-N-[(3,4,5-triethoxyphenyl)methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCCOc1cc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CC(C)S3)cc(OCC)c1OCC
InChIInChI=1S/C23H30N2O6S2/c1-5-29-19-11-16(12-20(30-6-2)23(19)31-7-3)14-24-33(27,28)17-8-9-21-18(13-17)25-22(26)10-15(4)32-21/h8-9,11-13,15,24H,5-7,10,14H2,1-4H3,(H,25,26)
InChIKeyGXDIZJCGSLTDOH-UHFFFAOYSA-N
XLogP4.18
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-methyl-4-oxo-N-[(3,4,5-triethoxyphenyl)methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

2-methyl-4-oxo-N-propyl-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935213
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935194
N-(2-methoxyethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935231
N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935713
2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonyl chloride
CID 53212004
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935435
N-(3-bromophenyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935281
2-methyl-4-oxo-N-(4-propan-2-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935240
N-(3-chloro-4-fluorophenyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935248
N-[(4-ethoxyphenyl)methyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 46341346
N-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-4-fluorobenzenesulfonamide
CID 47087762
7-(4-benzylpiperidin-1-yl)sulfonyl-2-methyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
CID 20935230

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-N-[(3,4,5-triethoxyphenyl)methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of 2-methyl-4-oxo-N-[(3,4,5-triethoxyphenyl)methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 20935288) is 2-methyl-4-oxo-N-[(3,4,5-triethoxyphenyl)methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for 2-methyl-4-oxo-N-[(3,4,5-triethoxyphenyl)methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for 2-methyl-4-oxo-N-[(3,4,5-triethoxyphenyl)methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is CCOc1cc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)CC(C)S3)cc(OCC)c1OCC.
What is the InChIKey of 2-methyl-4-oxo-N-[(3,4,5-triethoxyphenyl)methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is GXDIZJCGSLTDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6S2/c1-5-29-19-11-16(12-20(30-6-2)23(19)31-7-3)14-24-33(27,28)17-8-9-21-18(13-17)25-22(26)10-15(4)32-21/h8-9,11-13,15,24H,5-7,10,14H2,1-4H3,(H,25,26).
What are the key properties of 2-methyl-4-oxo-N-[(3,4,5-triethoxyphenyl)methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
2-methyl-4-oxo-N-[(3,4,5-triethoxyphenyl)methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 494.64 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-N-[(3,4,5-triethoxyphenyl)methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 20935288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).