N-(4-methoxyphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide

C14H12N2O4S2 — CID 4230119

IUPACN-(4-methoxyphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1
InChIInChI=1S/C14H12N2O4S2/c1-20-10-4-2-9(3-5-10)16-22(18,19)11-6-7-12-13(8-11)21-14(17)15-12/h2-8,16H,1H3,(H,15,17)
InChIKeyRVROBJPRHWXROW-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.40
Rot. Bonds4

About N-(4-methoxyphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide

N-(4-methoxyphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide (PubChem CID 4230119) has the molecular formula C14H12N2O4S2 and a molecular weight of 336.39 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide
PubChem CID4230119
Molecular FormulaC14H12N2O4S2
Molecular Weight336.39 g/mol
Exact Mass336.02
IUPAC NameN-(4-methoxyphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1
InChIInChI=1S/C14H12N2O4S2/c1-20-10-4-2-9(3-5-10)16-22(18,19)11-6-7-12-13(8-11)21-14(17)15-12/h2-8,16H,1H3,(H,15,17)
InChIKeyRVROBJPRHWXROW-UHFFFAOYSA-N
XLogP2.40
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of N-(4-methoxyphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide (CID 4230119) is N-(4-methoxyphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide is COc1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide?
The InChIKey is RVROBJPRHWXROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4S2/c1-20-10-4-2-9(3-5-10)16-22(18,19)11-6-7-12-13(8-11)21-14(17)15-12/h2-8,16H,1H3,(H,15,17).
What are the key properties of N-(4-methoxyphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide?
N-(4-methoxyphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide has a molecular weight of 336.39 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-oxo-3H-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 4230119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).