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

C19H22N2O5S2 — CID 20935436

IUPACN-[(2,5-dimethoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCOc1ccc(OC)c(CNS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)CS3)c1
InChIInChI=1S/C19H22N2O5S2/c1-12-11-27-18-7-5-15(9-16(18)21-19(12)22)28(23,24)20-10-13-8-14(25-2)4-6-17(13)26-3/h4-9,12,20H,10-11H2,1-3H3,(H,21,22)
InChIKeyATIYPQHUNYDIAK-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.86
Rot. Bonds6

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

N-[(2,5-dimethoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 20935436) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID20935436
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC NameN-[(2,5-dimethoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCOc1ccc(OC)c(CNS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)CS3)c1
InChIInChI=1S/C19H22N2O5S2/c1-12-11-27-18-7-5-15(9-16(18)21-19(12)22)28(23,24)20-10-13-8-14(25-2)4-6-17(13)26-3/h4-9,12,20H,10-11H2,1-3H3,(H,21,22)
InChIKeyATIYPQHUNYDIAK-UHFFFAOYSA-N
XLogP2.86
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935435
3-bromo-N-[(2,5-dimethoxyphenyl)methyl]-4-methoxybenzenesulfonamide
CID 31827596
N-[(3-methoxyphenyl)methyl]-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090469
N-(3-methoxyphenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090372
4-butoxy-N-[(2,5-dimethoxyphenyl)methyl]benzenesulfonamide
CID 3684547
N-(2,5-difluorophenyl)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20935302
N-[(2,5-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 31827643
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20936067
N-[(2,5-dimethoxyphenyl)methyl]-2,5-dimethoxybenzenesulfonamide
CID 3678279
(3R)-N-[(2-methoxyphenyl)methyl]-3-methyl-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 9186876
N-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20936094
(3R)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 92765041

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 20935436) is N-[(2,5-dimethoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is COc1ccc(OC)c(CNS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)CS3)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is ATIYPQHUNYDIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-12-11-27-18-7-5-15(9-16(18)21-19(12)22)28(23,24)20-10-13-8-14(25-2)4-6-17(13)26-3/h4-9,12,20H,10-11H2,1-3H3,(H,21,22).
What are the key properties of N-[(2,5-dimethoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
N-[(2,5-dimethoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 422.53 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methyl]-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 20935436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).