N-benzyl-N-(2-methylpropyl)-1-[4-(4-methylsulfonylphenyl)phenyl]methanesulfonamide

C25H29NO4S2 — CID 118724651

IUPACN-benzyl-N-(2-methylpropyl)-1-[4-(4-methylsulfonylphenyl)phenyl]methanesulfonamide
SMILESCC(C)CN(Cc1ccccc1)S(=O)(=O)Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H29NO4S2/c1-20(2)17-26(18-21-7-5-4-6-8-21)32(29,30)19-22-9-11-23(12-10-22)24-13-15-25(16-14-24)31(3,27)28/h4-16,20H,17-19H2,1-3H3
InChIKeySQJZVZYIMPRQHL-UHFFFAOYSA-N
MW471.64 g/mol
LogP4.75
Rot. Bonds9

About N-benzyl-N-(2-methylpropyl)-1-[4-(4-methylsulfonylphenyl)phenyl]methanesulfonamide

N-benzyl-N-(2-methylpropyl)-1-[4-(4-methylsulfonylphenyl)phenyl]methanesulfonamide (PubChem CID 118724651) has the molecular formula C25H29NO4S2 and a molecular weight of 471.64 g/mol. Its IUPAC name is N-benzyl-N-(2-methylpropyl)-1-[4-(4-methylsulfonylphenyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-(2-methylpropyl)-1-[4-(4-methylsulfonylphenyl)phenyl]methanesulfonamide
PubChem CID118724651
Molecular FormulaC25H29NO4S2
Molecular Weight471.64 g/mol
Exact Mass471.15
IUPAC NameN-benzyl-N-(2-methylpropyl)-1-[4-(4-methylsulfonylphenyl)phenyl]methanesulfonamide
SMILESCC(C)CN(Cc1ccccc1)S(=O)(=O)Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H29NO4S2/c1-20(2)17-26(18-21-7-5-4-6-8-21)32(29,30)19-22-9-11-23(12-10-22)24-13-15-25(16-14-24)31(3,27)28/h4-16,20H,17-19H2,1-3H3
InChIKeySQJZVZYIMPRQHL-UHFFFAOYSA-N
XLogP4.75
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.64
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-methylpropyl)-1-[4-(4-methylsulfonylphenyl)phenyl]methanesulfonamide?
The IUPAC name of N-benzyl-N-(2-methylpropyl)-1-[4-(4-methylsulfonylphenyl)phenyl]methanesulfonamide (CID 118724651) is N-benzyl-N-(2-methylpropyl)-1-[4-(4-methylsulfonylphenyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-benzyl-N-(2-methylpropyl)-1-[4-(4-methylsulfonylphenyl)phenyl]methanesulfonamide?
The canonical SMILES for N-benzyl-N-(2-methylpropyl)-1-[4-(4-methylsulfonylphenyl)phenyl]methanesulfonamide is CC(C)CN(Cc1ccccc1)S(=O)(=O)Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-benzyl-N-(2-methylpropyl)-1-[4-(4-methylsulfonylphenyl)phenyl]methanesulfonamide?
The InChIKey is SQJZVZYIMPRQHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4S2/c1-20(2)17-26(18-21-7-5-4-6-8-21)32(29,30)19-22-9-11-23(12-10-22)24-13-15-25(16-14-24)31(3,27)28/h4-16,20H,17-19H2,1-3H3.
What are the key properties of N-benzyl-N-(2-methylpropyl)-1-[4-(4-methylsulfonylphenyl)phenyl]methanesulfonamide?
N-benzyl-N-(2-methylpropyl)-1-[4-(4-methylsulfonylphenyl)phenyl]methanesulfonamide has a molecular weight of 471.64 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-methylpropyl)-1-[4-(4-methylsulfonylphenyl)phenyl]methanesulfonamide is sourced from PubChem (CID 118724651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).