N-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide

C26H31NO4S2 — CID 71598817

IUPACN-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
SMILESCc1cc(CN(CC(C)C)S(=O)(=O)Cc2ccccc2)ccc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C26H31NO4S2/c1-20(2)17-27(33(30,31)19-22-8-6-5-7-9-22)18-23-10-15-26(21(3)16-23)24-11-13-25(14-12-24)32(4,28)29/h5-16,20H,17-19H2,1-4H3
InChIKeyCMVNZKHEXHXTEM-UHFFFAOYSA-N
MW485.67 g/mol
LogP5.05
Rot. Bonds9

About N-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide

N-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide (PubChem CID 71598817) has the molecular formula C26H31NO4S2 and a molecular weight of 485.67 g/mol. Its IUPAC name is N-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
PubChem CID71598817
Molecular FormulaC26H31NO4S2
Molecular Weight485.67 g/mol
Exact Mass485.17
IUPAC NameN-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide
SMILESCc1cc(CN(CC(C)C)S(=O)(=O)Cc2ccccc2)ccc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C26H31NO4S2/c1-20(2)17-27(33(30,31)19-22-8-6-5-7-9-22)18-23-10-15-26(21(3)16-23)24-11-13-25(14-12-24)32(4,28)29/h5-16,20H,17-19H2,1-4H3
InChIKeyCMVNZKHEXHXTEM-UHFFFAOYSA-N
XLogP5.05
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.67
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide with MolForge

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Related Compounds

N-(2-Methylpropyl)-N-({5-[4-(Methylsulfonyl)phenyl]thiophen-2-Yl}methyl)-1-Phenylmethanesulfonamide
CID 77620538
Phenyl-N,N-bis(tosylmethyl)methanamine
CID 3787955
N-(2-methylpropyl)-N-[[4-(4-methylsulfonylphenyl)phenyl]methyl]-1-phenylmethanesulfonamide
CID 71622396
4-[4-[[Benzylsulfonyl(2-methylpropyl)amino]methyl]phenyl]benzenesulfonamide
CID 71622674
N-benzyl-N-(2-methylpropyl)-4-(4-methylsulfonylphenyl)benzenesulfonamide
CID 76282979
N,N-dimethyl-N'-(2-methylbenzyl)-N'-[4-(methylsulfonyl)benzyl]ethane-1,2-diamine
CID 46993363
N-benzyl-4-methyl-N-[(4-propylphenyl)methyl]benzenesulfonamide
CID 71623178
N-benzyl-4-methyl-N-[(4-prop-2-enylphenyl)methyl]benzenesulfonamide
CID 71623179
N-benzyl-N-[(4-butylphenyl)methyl]-4-methylbenzenesulfonamide
CID 71623225
N-benzyl-4-methyl-N-[(4-propan-2-ylphenyl)methyl]benzenesulfonamide
CID 71623340
N-(2-methylpropyl)-4-(4-methylsulfonylphenyl)-N-(2-phenylethyl)benzenesulfonamide
CID 118724650
N-benzyl-N-(2-methylpropyl)-1-[4-(4-methylsulfonylphenyl)phenyl]methanesulfonamide
CID 118724651

Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
The IUPAC name of N-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide (CID 71598817) is N-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
The canonical SMILES for N-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide is Cc1cc(CN(CC(C)C)S(=O)(=O)Cc2ccccc2)ccc1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
The InChIKey is CMVNZKHEXHXTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4S2/c1-20(2)17-27(33(30,31)19-22-8-6-5-7-9-22)18-23-10-15-26(21(3)16-23)24-11-13-25(14-12-24)32(4,28)29/h5-16,20H,17-19H2,1-4H3.
What are the key properties of N-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide?
N-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide has a molecular weight of 485.67 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-4-(4-methylsulfonylphenyl)phenyl]methyl]-N-(2-methylpropyl)-1-phenylmethanesulfonamide is sourced from PubChem (CID 71598817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).