2-chloro-N-(2-methylphenyl)-5-methylsulfonylbenzenesulfonamide

C14H14ClNO4S2 — CID 990927

IUPAC2-chloro-N-(2-methylphenyl)-5-methylsulfonylbenzenesulfonamide
SMILESCc1ccccc1NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C14H14ClNO4S2/c1-10-5-3-4-6-13(10)16-22(19,20)14-9-11(21(2,17)18)7-8-12(14)15/h3-9,16H,1-2H3
InChIKeyPURLWFBURWHKBN-UHFFFAOYSA-N
MW359.86 g/mol
LogP2.85
Rot. Bonds4

About 2-chloro-N-(2-methylphenyl)-5-methylsulfonylbenzenesulfonamide

2-chloro-N-(2-methylphenyl)-5-methylsulfonylbenzenesulfonamide (PubChem CID 990927) has the molecular formula C14H14ClNO4S2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 2-chloro-N-(2-methylphenyl)-5-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(2-methylphenyl)-5-methylsulfonylbenzenesulfonamide
PubChem CID990927
Molecular FormulaC14H14ClNO4S2
Molecular Weight359.86 g/mol
Exact Mass359.01
IUPAC Name2-chloro-N-(2-methylphenyl)-5-methylsulfonylbenzenesulfonamide
SMILESCc1ccccc1NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C14H14ClNO4S2/c1-10-5-3-4-6-13(10)16-22(19,20)14-9-11(21(2,17)18)7-8-12(14)15/h3-9,16H,1-2H3
InChIKeyPURLWFBURWHKBN-UHFFFAOYSA-N
XLogP2.85
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methylphenyl)-5-methylsulfonylbenzenesulfonamide?
The IUPAC name of 2-chloro-N-(2-methylphenyl)-5-methylsulfonylbenzenesulfonamide (CID 990927) is 2-chloro-N-(2-methylphenyl)-5-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(2-methylphenyl)-5-methylsulfonylbenzenesulfonamide?
The canonical SMILES for 2-chloro-N-(2-methylphenyl)-5-methylsulfonylbenzenesulfonamide is Cc1ccccc1NS(=O)(=O)c1cc(S(C)(=O)=O)ccc1Cl.
What is the InChIKey of 2-chloro-N-(2-methylphenyl)-5-methylsulfonylbenzenesulfonamide?
The InChIKey is PURLWFBURWHKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO4S2/c1-10-5-3-4-6-13(10)16-22(19,20)14-9-11(21(2,17)18)7-8-12(14)15/h3-9,16H,1-2H3.
What are the key properties of 2-chloro-N-(2-methylphenyl)-5-methylsulfonylbenzenesulfonamide?
2-chloro-N-(2-methylphenyl)-5-methylsulfonylbenzenesulfonamide has a molecular weight of 359.86 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methylphenyl)-5-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 990927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).