N-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylphenyl)benzenesulfonamide

C24H26ClNO4S2 — CID 90207979

IUPACN-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylphenyl)benzenesulfonamide
SMILESCC(C)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C24H26ClNO4S2/c1-18(2)16-26(17-21-6-4-5-7-24(21)25)32(29,30)23-14-10-20(11-15-23)19-8-12-22(13-9-19)31(3,27)28/h4-15,18H,16-17H2,1-3H3
InChIKeyGRSJLIHQWNRFGE-UHFFFAOYSA-N
MW492.06 g/mol
LogP5.26
Rot. Bonds8

About N-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylphenyl)benzenesulfonamide

N-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylphenyl)benzenesulfonamide (PubChem CID 90207979) has the molecular formula C24H26ClNO4S2 and a molecular weight of 492.06 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylphenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylphenyl)benzenesulfonamide
PubChem CID90207979
Molecular FormulaC24H26ClNO4S2
Molecular Weight492.06 g/mol
Exact Mass491.10
IUPAC NameN-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylphenyl)benzenesulfonamide
SMILESCC(C)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C24H26ClNO4S2/c1-18(2)16-26(17-21-6-4-5-7-24(21)25)32(29,30)23-14-10-20(11-15-23)19-8-12-22(13-9-19)31(3,27)28/h4-15,18H,16-17H2,1-3H3
InChIKeyGRSJLIHQWNRFGE-UHFFFAOYSA-N
XLogP5.26
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.06
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylphenyl)benzenesulfonamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylphenyl)benzenesulfonamide (CID 90207979) is N-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylphenyl)benzenesulfonamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylphenyl)benzenesulfonamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylphenyl)benzenesulfonamide is CC(C)CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylphenyl)benzenesulfonamide?
The InChIKey is GRSJLIHQWNRFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO4S2/c1-18(2)16-26(17-21-6-4-5-7-24(21)25)32(29,30)23-14-10-20(11-15-23)19-8-12-22(13-9-19)31(3,27)28/h4-15,18H,16-17H2,1-3H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylphenyl)benzenesulfonamide?
N-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylphenyl)benzenesulfonamide has a molecular weight of 492.06 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N-(2-methylpropyl)-4-(4-methylsulfonylphenyl)benzenesulfonamide is sourced from PubChem (CID 90207979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).