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

C20H24N2O5S2 — CID 20935435

IUPACN-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)CS3)cc1OC
InChIInChI=1S/C20H24N2O5S2/c1-4-27-17-7-5-14(9-18(17)26-3)11-21-29(24,25)15-6-8-19-16(10-15)22-20(23)13(2)12-28-19/h5-10,13,21H,4,11-12H2,1-3H3,(H,22,23)
InChIKeyDMQUFKWQOUELTO-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.25
Rot. Bonds7

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

N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 20935435) has the molecular formula C20H24N2O5S2 and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID20935435
Molecular FormulaC20H24N2O5S2
Molecular Weight436.56 g/mol
Exact Mass436.11
IUPAC NameN-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)CS3)cc1OC
InChIInChI=1S/C20H24N2O5S2/c1-4-27-17-7-5-14(9-18(17)26-3)11-21-29(24,25)15-6-8-19-16(10-15)22-20(23)13(2)12-28-19/h5-10,13,21H,4,11-12H2,1-3H3,(H,22,23)
InChIKeyDMQUFKWQOUELTO-UHFFFAOYSA-N
XLogP3.25
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 20935435) is N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is CCOc1ccc(CNS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)CS3)cc1OC.
What is the InChIKey of N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is DMQUFKWQOUELTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S2/c1-4-27-17-7-5-14(9-18(17)26-3)11-21-29(24,25)15-6-8-19-16(10-15)22-20(23)13(2)12-28-19/h5-10,13,21H,4,11-12H2,1-3H3,(H,22,23).
What are the key properties of N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 436.56 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 20935435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).