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

C16H15ClN2O4S2 — CID 20927750

IUPACN-(5-chloro-2-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCOc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C16H15ClN2O4S2/c1-23-14-4-2-10(17)8-12(14)19-25(21,22)11-3-5-15-13(9-11)18-16(20)6-7-24-15/h2-5,8-9,19H,6-7H2,1H3,(H,18,20)
InChIKeyONLKIZDYCQRDIT-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.58
Rot. Bonds4

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

N-(5-chloro-2-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (PubChem CID 20927750) has the molecular formula C16H15ClN2O4S2 and a molecular weight of 398.89 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
PubChem CID20927750
Molecular FormulaC16H15ClN2O4S2
Molecular Weight398.89 g/mol
Exact Mass398.02
IUPAC NameN-(5-chloro-2-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
SMILESCOc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2
InChIInChI=1S/C16H15ClN2O4S2/c1-23-14-4-2-10(17)8-12(14)19-25(21,22)11-3-5-15-13(9-11)18-16(20)6-7-24-15/h2-5,8-9,19H,6-7H2,1H3,(H,18,20)
InChIKeyONLKIZDYCQRDIT-UHFFFAOYSA-N
XLogP3.58
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide (CID 20927750) is N-(5-chloro-2-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is COc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
The InChIKey is ONLKIZDYCQRDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O4S2/c1-23-14-4-2-10(17)8-12(14)19-25(21,22)11-3-5-15-13(9-11)18-16(20)6-7-24-15/h2-5,8-9,19H,6-7H2,1H3,(H,18,20).
What are the key properties of N-(5-chloro-2-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide?
N-(5-chloro-2-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide has a molecular weight of 398.89 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide is sourced from PubChem (CID 20927750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).