N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)-2-phenylethanesulfonamide

C16H16N2O4S3 — CID 50839837

IUPACN-(2-methylsulfonyl-1,3-benzothiazol-6-yl)-2-phenylethanesulfonamide
SMILESCS(=O)(=O)c1nc2ccc(NS(=O)(=O)CCc3ccccc3)cc2s1
InChIInChI=1S/C16H16N2O4S3/c1-24(19,20)16-17-14-8-7-13(11-15(14)23-16)18-25(21,22)10-9-12-5-3-2-4-6-12/h2-8,11,18H,9-10H2,1H3
InChIKeyZBURVHTXDCJZBX-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.68
Rot. Bonds6

About N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)-2-phenylethanesulfonamide

N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)-2-phenylethanesulfonamide (PubChem CID 50839837) has the molecular formula C16H16N2O4S3 and a molecular weight of 396.52 g/mol. Its IUPAC name is N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-(2-methylsulfonyl-1,3-benzothiazol-6-yl)-2-phenylethanesulfonamide
PubChem CID50839837
Molecular FormulaC16H16N2O4S3
Molecular Weight396.52 g/mol
Exact Mass396.03
IUPAC NameN-(2-methylsulfonyl-1,3-benzothiazol-6-yl)-2-phenylethanesulfonamide
SMILESCS(=O)(=O)c1nc2ccc(NS(=O)(=O)CCc3ccccc3)cc2s1
InChIInChI=1S/C16H16N2O4S3/c1-24(19,20)16-17-14-8-7-13(11-15(14)23-16)18-25(21,22)10-9-12-5-3-2-4-6-12/h2-8,11,18H,9-10H2,1H3
InChIKeyZBURVHTXDCJZBX-UHFFFAOYSA-N
XLogP2.68
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50839912
N-(2-methyl-1,3-benzothiazol-6-yl)-2-(4-nitrophenyl)ethanesulfonamide
CID 71915018
4-chloro-N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50839978
N-(3H-benzimidazol-5-yl)-2-phenylethanesulfonamide
CID 110724401
N-(3-amino-4-methylphenyl)-2-phenylethanesulfonamide
CID 39395711
N-(4-chloro-3-hydroxyphenyl)-2-phenylethanesulfonamide
CID 80685966
N-(2-ethyl-1,3-benzothiazol-6-yl)ethanesulfonamide
CID 30153017
N-(6-amino-3-pyridinyl)-2-phenylethanesulfonamide
CID 60792395
N-(3-iodophenyl)-2-phenylethanesulfonamide
CID 47309570
N-(3-bromo-4-chlorophenyl)-2-phenylethanesulfonamide
CID 80686183
2-phenyl-N-(1-propan-2-ylbenzimidazol-5-yl)ethanesulfonamide
CID 110779166
1-benzyl-3-(2-propan-2-ylsulfonyl-1,3-benzothiazol-6-yl)urea
CID 71843036

Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)-2-phenylethanesulfonamide?
The IUPAC name of N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)-2-phenylethanesulfonamide (CID 50839837) is N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)-2-phenylethanesulfonamide.
What is the SMILES notation for N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)-2-phenylethanesulfonamide?
The canonical SMILES for N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)-2-phenylethanesulfonamide is CS(=O)(=O)c1nc2ccc(NS(=O)(=O)CCc3ccccc3)cc2s1.
What is the InChIKey of N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)-2-phenylethanesulfonamide?
The InChIKey is ZBURVHTXDCJZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S3/c1-24(19,20)16-17-14-8-7-13(11-15(14)23-16)18-25(21,22)10-9-12-5-3-2-4-6-12/h2-8,11,18H,9-10H2,1H3.
What are the key properties of N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)-2-phenylethanesulfonamide?
N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)-2-phenylethanesulfonamide has a molecular weight of 396.52 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)-2-phenylethanesulfonamide is sourced from PubChem (CID 50839837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).