N-[cyclohexyl-(4-methylphenyl)sulfonylmethyl]-2,4,6-trimethylbenzenesulfonamide

C23H31NO4S2 — CID 102155523

IUPACN-[cyclohexyl-(4-methylphenyl)sulfonylmethyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)C(NS(=O)(=O)c2c(C)cc(C)cc2C)C2CCCCC2)cc1
InChIInChI=1S/C23H31NO4S2/c1-16-10-12-21(13-11-16)29(25,26)23(20-8-6-5-7-9-20)24-30(27,28)22-18(3)14-17(2)15-19(22)4/h10-15,20,23-24H,5-9H2,1-4H3
InChIKeyWTDMVELIJUKPKM-UHFFFAOYSA-N
MW449.64 g/mol
LogP4.58
Rot. Bonds6

About N-[cyclohexyl-(4-methylphenyl)sulfonylmethyl]-2,4,6-trimethylbenzenesulfonamide

N-[cyclohexyl-(4-methylphenyl)sulfonylmethyl]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 102155523) has the molecular formula C23H31NO4S2 and a molecular weight of 449.64 g/mol. Its IUPAC name is N-[cyclohexyl-(4-methylphenyl)sulfonylmethyl]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[cyclohexyl-(4-methylphenyl)sulfonylmethyl]-2,4,6-trimethylbenzenesulfonamide
PubChem CID102155523
Molecular FormulaC23H31NO4S2
Molecular Weight449.64 g/mol
Exact Mass449.17
IUPAC NameN-[cyclohexyl-(4-methylphenyl)sulfonylmethyl]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)C(NS(=O)(=O)c2c(C)cc(C)cc2C)C2CCCCC2)cc1
InChIInChI=1S/C23H31NO4S2/c1-16-10-12-21(13-11-16)29(25,26)23(20-8-6-5-7-9-20)24-30(27,28)22-18(3)14-17(2)15-19(22)4/h10-15,20,23-24H,5-9H2,1-4H3
InChIKeyWTDMVELIJUKPKM-UHFFFAOYSA-N
XLogP4.58
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4,6-trimethyl-N-[1-(4-methylphenyl)sulfonyl-2-phenylethyl]benzenesulfonamide
CID 102155530
1-[(R)-cyclohexyl(isocyano)methyl]sulfonyl-4-methylbenzene
CID 98042614
2,4,6-trimethyl-N'-(4-methylphenyl)sulfonylbenzenesulfonohydrazide
CID 14948232
(2S)-N-cyclohexyl-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646030
N-(2-amino-1-cyclopentylethyl)-2-methoxy-4,6-dimethylbenzenesulfonamide
CID 120713602
tert-butyl N-[cyclobutyl-(4-methylphenyl)sulfonylmethyl]carbamate
CID 164726165
(2R)-N-cyclopentyl-3-phenyl-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 92646029
N-[(2R)-butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 668985
N-[(2S)-butan-2-yl]-2,4,6-trimethylbenzenesulfonamide
CID 668986
2,4,6-trimethyl-N-[(2S)-2-(4-methylphenyl)sulfonyl-2-thiophen-2-ylethyl]benzenesulfonamide
CID 41193478
CID 10928938
CID 10928938
N-[(2E)-1-cyclohexylpenta-2,4-dienyl]-4-methylbenzenesulfonamide
CID 134864996

Frequently Asked Questions

What is the IUPAC name of N-[cyclohexyl-(4-methylphenyl)sulfonylmethyl]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[cyclohexyl-(4-methylphenyl)sulfonylmethyl]-2,4,6-trimethylbenzenesulfonamide (CID 102155523) is N-[cyclohexyl-(4-methylphenyl)sulfonylmethyl]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[cyclohexyl-(4-methylphenyl)sulfonylmethyl]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[cyclohexyl-(4-methylphenyl)sulfonylmethyl]-2,4,6-trimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)C(NS(=O)(=O)c2c(C)cc(C)cc2C)C2CCCCC2)cc1.
What is the InChIKey of N-[cyclohexyl-(4-methylphenyl)sulfonylmethyl]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is WTDMVELIJUKPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4S2/c1-16-10-12-21(13-11-16)29(25,26)23(20-8-6-5-7-9-20)24-30(27,28)22-18(3)14-17(2)15-19(22)4/h10-15,20,23-24H,5-9H2,1-4H3.
What are the key properties of N-[cyclohexyl-(4-methylphenyl)sulfonylmethyl]-2,4,6-trimethylbenzenesulfonamide?
N-[cyclohexyl-(4-methylphenyl)sulfonylmethyl]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 449.64 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohexyl-(4-methylphenyl)sulfonylmethyl]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 102155523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).