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

C15H12Cl2N2O3S2 — CID 51044110

IUPACN-(3,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESO=C1CCSc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2N1
InChIInChI=1S/C15H12Cl2N2O3S2/c16-11-3-1-9(7-12(11)17)19-24(21,22)10-2-4-14-13(8-10)18-15(20)5-6-23-14/h1-4,7-8,19H,5-6H2,(H,18,20)
InChIKeyCZZGBMSFNVGNCI-UHFFFAOYSA-N
MW403.31 g/mol
LogP4.23
Rot. Bonds3

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

N-(3,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 51044110) has the molecular formula C15H12Cl2N2O3S2 and a molecular weight of 403.31 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID51044110
Molecular FormulaC15H12Cl2N2O3S2
Molecular Weight403.31 g/mol
Exact Mass401.97
IUPAC NameN-(3,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESO=C1CCSc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2N1
InChIInChI=1S/C15H12Cl2N2O3S2/c16-11-3-1-9(7-12(11)17)19-24(21,22)10-2-4-14-13(8-10)18-15(20)5-6-23-14/h1-4,7-8,19H,5-6H2,(H,18,20)
InChIKeyCZZGBMSFNVGNCI-UHFFFAOYSA-N
XLogP4.23
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of N-(3,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 51044110) is N-(3,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is O=C1CCSc2ccc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)cc2N1.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is CZZGBMSFNVGNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O3S2/c16-11-3-1-9(7-12(11)17)19-24(21,22)10-2-4-14-13(8-10)18-15(20)5-6-23-14/h1-4,7-8,19H,5-6H2,(H,18,20).
What are the key properties of N-(3,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
N-(3,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 403.31 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 51044110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).