N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azocane-1-carboxamide

C20H31N3O3S — CID 78833850

IUPACN-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azocane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(NC(=O)N3CCCCCCC3)CC2)cc1
InChIInChI=1S/C20H31N3O3S/c1-17-7-9-19(10-8-17)27(25,26)23-15-11-18(12-16-23)21-20(24)22-13-5-3-2-4-6-14-22/h7-10,18H,2-6,11-16H2,1H3,(H,21,24)
InChIKeyWSALKHKIKDPQLK-UHFFFAOYSA-N
MW393.55 g/mol
LogP3.12
Rot. Bonds3

About N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azocane-1-carboxamide

N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azocane-1-carboxamide (PubChem CID 78833850) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azocane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azocane-1-carboxamide
PubChem CID78833850
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC NameN-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azocane-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(NC(=O)N3CCCCCCC3)CC2)cc1
InChIInChI=1S/C20H31N3O3S/c1-17-7-9-19(10-8-17)27(25,26)23-15-11-18(12-16-23)21-20(24)22-13-5-3-2-4-6-14-22/h7-10,18H,2-6,11-16H2,1H3,(H,21,24)
InChIKeyWSALKHKIKDPQLK-UHFFFAOYSA-N
XLogP3.12
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]pyrrolidine-1-carboxamide
CID 1477706
1-methyl-3-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]urea
CID 53497979
2-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 18143240
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
N-[4-[4-[(4-methylphenyl)carbamoylamino]piperidin-1-yl]sulfonylphenyl]acetamide
CID 24612546
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899
N-methyl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 754867
2-hydroxy-4-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]benzamide
CID 30095697
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanesulfonamide
CID 17484951
methyl (2R)-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]propanoate
CID 129352639
N-cyclohexyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 7910326
cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 38838505

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azocane-1-carboxamide?
The IUPAC name of N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azocane-1-carboxamide (CID 78833850) is N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azocane-1-carboxamide.
What is the SMILES notation for N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azocane-1-carboxamide?
The canonical SMILES for N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azocane-1-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(NC(=O)N3CCCCCCC3)CC2)cc1.
What is the InChIKey of N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azocane-1-carboxamide?
The InChIKey is WSALKHKIKDPQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-17-7-9-19(10-8-17)27(25,26)23-15-11-18(12-16-23)21-20(24)22-13-5-3-2-4-6-14-22/h7-10,18H,2-6,11-16H2,1H3,(H,21,24).
What are the key properties of N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azocane-1-carboxamide?
N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azocane-1-carboxamide has a molecular weight of 393.55 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]azocane-1-carboxamide is sourced from PubChem (CID 78833850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).