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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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).