2,4,6-trimethyl-N-[(2-methylphenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]benzenesulfonamide

C31H33NO4S2 — CID 123973171

IUPAC2,4,6-trimethyl-N-[(2-methylphenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(Cc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)Cc2ccccc2C)c(C)c1
InChIInChI=1S/C31H33NO4S2/c1-22-17-24(3)31(25(4)18-22)38(35,36)32(21-29-10-7-6-9-23(29)2)20-26-13-15-27(16-14-26)28-11-8-12-30(19-28)37(5,33)34/h6-19H,20-21H2,1-5H3
InChIKeyOEJKZWRVVCZOJB-UHFFFAOYSA-N
MW547.74 g/mol
LogP6.38
Rot. Bonds8

About 2,4,6-trimethyl-N-[(2-methylphenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]benzenesulfonamide

2,4,6-trimethyl-N-[(2-methylphenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]benzenesulfonamide (PubChem CID 123973171) has the molecular formula C31H33NO4S2 and a molecular weight of 547.74 g/mol. Its IUPAC name is 2,4,6-trimethyl-N-[(2-methylphenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trimethyl-N-[(2-methylphenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]benzenesulfonamide
PubChem CID123973171
Molecular FormulaC31H33NO4S2
Molecular Weight547.74 g/mol
Exact Mass547.19
IUPAC Name2,4,6-trimethyl-N-[(2-methylphenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)N(Cc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)Cc2ccccc2C)c(C)c1
InChIInChI=1S/C31H33NO4S2/c1-22-17-24(3)31(25(4)18-22)38(35,36)32(21-29-10-7-6-9-23(29)2)20-26-13-15-27(16-14-26)28-11-8-12-30(19-28)37(5,33)34/h6-19H,20-21H2,1-5H3
InChIKeyOEJKZWRVVCZOJB-UHFFFAOYSA-N
XLogP6.38
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.74
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3-bromophenyl)ethyl]-2,4,6-trimethyl-N-[(2-methylsulfonyl-4-phenylphenyl)methyl]benzenesulfonamide
CID 166640307
2-[3-[4-[[[3-(trifluoromethyl)phenyl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid
CID 146498758
N-[[5-(difluoromethyl)furan-2-yl]methyl]-2,4,6-trimethyl-N-[[4-[3-(2-oxopropylsulfonyl)phenyl]phenyl]methyl]benzenesulfonamide
CID 160935318
N-[[4-[3-(3-hydroxybut-3-enylsulfonyl)phenyl]phenyl]methyl]-2,4,6-trimethyl-N-[[5-(trifluoromethyl)furan-2-yl]methyl]benzenesulfonamide
CID 160552828
N-[(2-chloro-4-fluorophenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]-1-phenylmethanesulfonamide
CID 71622395
N-(2,3-dimethylphenyl)-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 126371925
3-amino-N-ethyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 43587315
N,N-dibenzyl-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 21373155
N-[(2-fluorophenyl)methyl]-N-methyl-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 100795048
N-[(4-fluorophenyl)methyl]-2,4,6-trimethyl-N-[(4-oxochromen-3-yl)methyl]benzenesulfonamide
CID 42783980
2,4,6-trimethyl-N,N-bis(pyridin-2-ylmethyl)benzenesulfonamide
CID 102189250
4-[[(2-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]-N-oxidocyclohexane-1-carboxamide
CID 20967405

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-N-[(2-methylphenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 2,4,6-trimethyl-N-[(2-methylphenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]benzenesulfonamide (CID 123973171) is 2,4,6-trimethyl-N-[(2-methylphenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 2,4,6-trimethyl-N-[(2-methylphenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 2,4,6-trimethyl-N-[(2-methylphenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)N(Cc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)Cc2ccccc2C)c(C)c1.
What is the InChIKey of 2,4,6-trimethyl-N-[(2-methylphenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is OEJKZWRVVCZOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO4S2/c1-22-17-24(3)31(25(4)18-22)38(35,36)32(21-29-10-7-6-9-23(29)2)20-26-13-15-27(16-14-26)28-11-8-12-30(19-28)37(5,33)34/h6-19H,20-21H2,1-5H3.
What are the key properties of 2,4,6-trimethyl-N-[(2-methylphenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]benzenesulfonamide?
2,4,6-trimethyl-N-[(2-methylphenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 547.74 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-N-[(2-methylphenyl)methyl]-N-[[4-(3-methylsulfonylphenyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 123973171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).