N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide

C28H39N3O3S — CID 31030473

IUPACN-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3CN(C)C3CCCCC3)CC2)c(C)c1
InChIInChI=1S/C28H39N3O3S/c1-21-13-14-27(22(2)19-21)35(33,34)31-17-15-23(16-18-31)28(32)29-26-12-8-7-9-24(26)20-30(3)25-10-5-4-6-11-25/h7-9,12-14,19,23,25H,4-6,10-11,15-18,20H2,1-3H3,(H,29,32)
InChIKeyTYQXQCGBPKJXMW-UHFFFAOYSA-N
MW497.71 g/mol
LogP5.11
Rot. Bonds7

About N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide

N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 31030473) has the molecular formula C28H39N3O3S and a molecular weight of 497.71 g/mol. Its IUPAC name is N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID31030473
Molecular FormulaC28H39N3O3S
Molecular Weight497.71 g/mol
Exact Mass497.27
IUPAC NameN-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3CN(C)C3CCCCC3)CC2)c(C)c1
InChIInChI=1S/C28H39N3O3S/c1-21-13-14-27(22(2)19-21)35(33,34)31-17-15-23(16-18-31)28(32)29-26-12-8-7-9-24(26)20-30(3)25-10-5-4-6-11-25/h7-9,12-14,19,23,25H,4-6,10-11,15-18,20H2,1-3H3,(H,29,32)
InChIKeyTYQXQCGBPKJXMW-UHFFFAOYSA-N
XLogP5.11
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.71
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dimethylphenyl)sulfonyl-N-(2-piperidin-1-ylphenyl)piperidine-4-carboxamide
CID 26520191
N-(2-acetylphenyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26067591
ethyl 4-[[2-[[cyclohexyl(methyl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 43044561
1-[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 41499726
N-(3,4-dimethylphenyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26915423
1-(2,4-dimethylphenyl)sulfonyl-N-(4-hydroxyphenyl)piperidine-4-carboxamide
CID 71540714
N-(5-tert-butyl-2-hydroxyphenyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 27672888
N-(3-bromophenyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26914002
N-(3-chloro-2-morpholin-4-ylphenyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 24603908
1-(2,4-dimethylphenyl)sulfonyl-N-(4-methylsulfonylphenyl)piperidine-4-carboxamide
CID 26239250
N-(3,4-dichlorophenyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 71540946
1-[1-(2,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-phenylethanone
CID 157316860

Frequently Asked Questions

What is the IUPAC name of N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide (CID 31030473) is N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccccc3CN(C)C3CCCCC3)CC2)c(C)c1.
What is the InChIKey of N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is TYQXQCGBPKJXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3S/c1-21-13-14-27(22(2)19-21)35(33,34)31-17-15-23(16-18-31)28(32)29-26-12-8-7-9-24(26)20-30(3)25-10-5-4-6-11-25/h7-9,12-14,19,23,25H,4-6,10-11,15-18,20H2,1-3H3,(H,29,32).
What are the key properties of N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide?
N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 497.71 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[cyclohexyl(methyl)amino]methyl]phenyl]-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 31030473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).