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

C13H18N2O4S2 — CID 20935231

IUPACN-(2-methoxyethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCOCCNS(=O)(=O)c1ccc2c(c1)NC(=O)CC(C)S2
InChIInChI=1S/C13H18N2O4S2/c1-9-7-13(16)15-11-8-10(3-4-12(11)20-9)21(17,18)14-5-6-19-2/h3-4,8-9,14H,5-7H2,1-2H3,(H,15,16)
InChIKeyIXWNWWBLXWUNIQ-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.43
Rot. Bonds5

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

N-(2-methoxyethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 20935231) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID20935231
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC NameN-(2-methoxyethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCOCCNS(=O)(=O)c1ccc2c(c1)NC(=O)CC(C)S2
InChIInChI=1S/C13H18N2O4S2/c1-9-7-13(16)15-11-8-10(3-4-12(11)20-9)21(17,18)14-5-6-19-2/h3-4,8-9,14H,5-7H2,1-2H3,(H,15,16)
InChIKeyIXWNWWBLXWUNIQ-UHFFFAOYSA-N
XLogP1.43
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-oxo-N-propyl-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935213
N-(2-methoxyethyl)-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122184
N-[(2,5-dimethylphenyl)methyl]-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935713
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935194
2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonyl chloride
CID 53212004
2-methyl-4-oxo-N-[(3,4,5-triethoxyphenyl)methyl]-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935288
2-methyl-4-oxo-N-(4-propan-2-ylphenyl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935240
N-(3-bromophenyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935281
N-(3-chloro-4-fluorophenyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935248
N-(2,4-dimethoxyphenyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090173
N-(2,4-dimethoxyphenyl)-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122134
N-(3,5-dimethylphenyl)-3-[(2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122182

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of N-(2-methoxyethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 20935231) is N-(2-methoxyethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for N-(2-methoxyethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is COCCNS(=O)(=O)c1ccc2c(c1)NC(=O)CC(C)S2.
What is the InChIKey of N-(2-methoxyethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is IXWNWWBLXWUNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-9-7-13(16)15-11-8-10(3-4-12(11)20-9)21(17,18)14-5-6-19-2/h3-4,8-9,14H,5-7H2,1-2H3,(H,15,16).
What are the key properties of N-(2-methoxyethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
N-(2-methoxyethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 330.43 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 20935231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).