N-[(3-chlorophenyl)methyl]-N-methyl-2-methylsulfonylbenzenesulfonamide

C15H16ClNO4S2 — CID 31534360

IUPACN-[(3-chlorophenyl)methyl]-N-methyl-2-methylsulfonylbenzenesulfonamide
SMILESCN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C15H16ClNO4S2/c1-17(11-12-6-5-7-13(16)10-12)23(20,21)15-9-4-3-8-14(15)22(2,18)19/h3-10H,11H2,1-2H3
InChIKeyJETBYGWPWPTVHR-UHFFFAOYSA-N
MW373.88 g/mol
LogP2.56
Rot. Bonds5

About N-[(3-chlorophenyl)methyl]-N-methyl-2-methylsulfonylbenzenesulfonamide

N-[(3-chlorophenyl)methyl]-N-methyl-2-methylsulfonylbenzenesulfonamide (PubChem CID 31534360) has the molecular formula C15H16ClNO4S2 and a molecular weight of 373.88 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-methyl-2-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-methyl-2-methylsulfonylbenzenesulfonamide
PubChem CID31534360
Molecular FormulaC15H16ClNO4S2
Molecular Weight373.88 g/mol
Exact Mass373.02
IUPAC NameN-[(3-chlorophenyl)methyl]-N-methyl-2-methylsulfonylbenzenesulfonamide
SMILESCN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccccc1S(C)(=O)=O
InChIInChI=1S/C15H16ClNO4S2/c1-17(11-12-6-5-7-13(16)10-12)23(20,21)15-9-4-3-8-14(15)22(2,18)19/h3-10H,11H2,1-2H3
InChIKeyJETBYGWPWPTVHR-UHFFFAOYSA-N
XLogP2.56
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-methyl-2-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-methyl-2-methylsulfonylbenzenesulfonamide (CID 31534360) is N-[(3-chlorophenyl)methyl]-N-methyl-2-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-methyl-2-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-methyl-2-methylsulfonylbenzenesulfonamide is CN(Cc1cccc(Cl)c1)S(=O)(=O)c1ccccc1S(C)(=O)=O.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-methyl-2-methylsulfonylbenzenesulfonamide?
The InChIKey is JETBYGWPWPTVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4S2/c1-17(11-12-6-5-7-13(16)10-12)23(20,21)15-9-4-3-8-14(15)22(2,18)19/h3-10H,11H2,1-2H3.
What are the key properties of N-[(3-chlorophenyl)methyl]-N-methyl-2-methylsulfonylbenzenesulfonamide?
N-[(3-chlorophenyl)methyl]-N-methyl-2-methylsulfonylbenzenesulfonamide has a molecular weight of 373.88 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-N-methyl-2-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 31534360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).