N-[2-[cyclohexyl(methyl)amino]ethyl]-3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]propanamide

C24H39N3O3S — CID 91903748

IUPACN-[2-[cyclohexyl(methyl)amino]ethyl]-3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]propanamide
SMILESCc1ccccc1S(=O)(=O)N1CCCC(CCC(=O)NCCN(C)C2CCCCC2)C1
InChIInChI=1S/C24H39N3O3S/c1-20-9-6-7-13-23(20)31(29,30)27-17-8-10-21(19-27)14-15-24(28)25-16-18-26(2)22-11-4-3-5-12-22/h6-7,9,13,21-22H,3-5,8,10-12,14-19H2,1-2H3,(H,25,28)
InChIKeyIVTZRBISUPPGSN-UHFFFAOYSA-N
MW449.66 g/mol
LogP3.56
Rot. Bonds9

About N-[2-[cyclohexyl(methyl)amino]ethyl]-3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]propanamide

N-[2-[cyclohexyl(methyl)amino]ethyl]-3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]propanamide (PubChem CID 91903748) has the molecular formula C24H39N3O3S and a molecular weight of 449.66 g/mol. Its IUPAC name is N-[2-[cyclohexyl(methyl)amino]ethyl]-3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]propanamide.

Molecular Properties

Compound NameN-[2-[cyclohexyl(methyl)amino]ethyl]-3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]propanamide
PubChem CID91903748
Molecular FormulaC24H39N3O3S
Molecular Weight449.66 g/mol
Exact Mass449.27
IUPAC NameN-[2-[cyclohexyl(methyl)amino]ethyl]-3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]propanamide
SMILESCc1ccccc1S(=O)(=O)N1CCCC(CCC(=O)NCCN(C)C2CCCCC2)C1
InChIInChI=1S/C24H39N3O3S/c1-20-9-6-7-13-23(20)31(29,30)27-17-8-10-21(19-27)14-15-24(28)25-16-18-26(2)22-11-4-3-5-12-22/h6-7,9,13,21-22H,3-5,8,10-12,14-19H2,1-2H3,(H,25,28)
InChIKeyIVTZRBISUPPGSN-UHFFFAOYSA-N
XLogP3.56
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.66
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(2-methylphenyl)sulfonylpiperidin-3-yl]methylamino]acetic acid;hydrochloride
CID 120727081
N-benzyl-3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]propanamide
CID 91903725
N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 50767930
3-cyclopentyl-N-(2-methylphenyl)sulfonylpropanamide
CID 47108856
methyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 79476883
2-[cyclohexyl(methyl)amino]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 18078412
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-[3-[cyclohexyl(methyl)amino]propyl]-4-oxobutanamide
CID 55572982
2-[1-(2-aminophenyl)sulfonylpiperidin-3-yl]ethanol
CID 104859249
N-[2-[cyclohexyl(methyl)amino]ethyl]-3-hydroxy-3-phenylbutanamide
CID 110025076
ethyl (3S)-1-(2-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 81307471
2-[1-(4-chloro-2-methylphenyl)sulfonylpiperidin-3-yl]ethanol
CID 62358135
N-[2-[1-(2-chlorophenyl)sulfonylpyrrolidin-3-yl]ethyl]cyclooctanecarboxamide
CID 173136747

Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclohexyl(methyl)amino]ethyl]-3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]propanamide?
The IUPAC name of N-[2-[cyclohexyl(methyl)amino]ethyl]-3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]propanamide (CID 91903748) is N-[2-[cyclohexyl(methyl)amino]ethyl]-3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]propanamide.
What is the SMILES notation for N-[2-[cyclohexyl(methyl)amino]ethyl]-3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]propanamide?
The canonical SMILES for N-[2-[cyclohexyl(methyl)amino]ethyl]-3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]propanamide is Cc1ccccc1S(=O)(=O)N1CCCC(CCC(=O)NCCN(C)C2CCCCC2)C1.
What is the InChIKey of N-[2-[cyclohexyl(methyl)amino]ethyl]-3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]propanamide?
The InChIKey is IVTZRBISUPPGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O3S/c1-20-9-6-7-13-23(20)31(29,30)27-17-8-10-21(19-27)14-15-24(28)25-16-18-26(2)22-11-4-3-5-12-22/h6-7,9,13,21-22H,3-5,8,10-12,14-19H2,1-2H3,(H,25,28).
What are the key properties of N-[2-[cyclohexyl(methyl)amino]ethyl]-3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]propanamide?
N-[2-[cyclohexyl(methyl)amino]ethyl]-3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]propanamide has a molecular weight of 449.66 g/mol, XLogP of 3.56, 9 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]ethyl]-3-[1-(2-methylphenyl)sulfonylpiperidin-3-yl]propanamide is sourced from PubChem (CID 91903748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).