5-[3-(aminomethyl)phenyl]sulfonyl-1-cyclohexyl-N,N-dimethylpiperidine-3-carboxamide

C21H33N3O3S — CID 168861387

IUPAC5-[3-(aminomethyl)phenyl]sulfonyl-1-cyclohexyl-N,N-dimethylpiperidine-3-carboxamide
SMILESCN(C)C(=O)C1CC(S(=O)(=O)c2cccc(CN)c2)CN(C2CCCCC2)C1
InChIInChI=1S/C21H33N3O3S/c1-23(2)21(25)17-12-20(15-24(14-17)18-8-4-3-5-9-18)28(26,27)19-10-6-7-16(11-19)13-22/h6-7,10-11,17-18,20H,3-5,8-9,12-15,22H2,1-2H3
InChIKeyWYGNAWHHCZMBQD-UHFFFAOYSA-N
MW407.58 g/mol
LogP2.03
Rot. Bonds5

About 5-[3-(aminomethyl)phenyl]sulfonyl-1-cyclohexyl-N,N-dimethylpiperidine-3-carboxamide

5-[3-(aminomethyl)phenyl]sulfonyl-1-cyclohexyl-N,N-dimethylpiperidine-3-carboxamide (PubChem CID 168861387) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is 5-[3-(aminomethyl)phenyl]sulfonyl-1-cyclohexyl-N,N-dimethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name5-[3-(aminomethyl)phenyl]sulfonyl-1-cyclohexyl-N,N-dimethylpiperidine-3-carboxamide
PubChem CID168861387
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Name5-[3-(aminomethyl)phenyl]sulfonyl-1-cyclohexyl-N,N-dimethylpiperidine-3-carboxamide
SMILESCN(C)C(=O)C1CC(S(=O)(=O)c2cccc(CN)c2)CN(C2CCCCC2)C1
InChIInChI=1S/C21H33N3O3S/c1-23(2)21(25)17-12-20(15-24(14-17)18-8-4-3-5-9-18)28(26,27)19-10-6-7-16(11-19)13-22/h6-7,10-11,17-18,20H,3-5,8-9,12-15,22H2,1-2H3
InChIKeyWYGNAWHHCZMBQD-UHFFFAOYSA-N
XLogP2.03
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(aminomethyl)phenyl]sulfonyl-1-cyclohexyl-N,N-dimethylpiperidine-3-carboxamide?
The IUPAC name of 5-[3-(aminomethyl)phenyl]sulfonyl-1-cyclohexyl-N,N-dimethylpiperidine-3-carboxamide (CID 168861387) is 5-[3-(aminomethyl)phenyl]sulfonyl-1-cyclohexyl-N,N-dimethylpiperidine-3-carboxamide.
What is the SMILES notation for 5-[3-(aminomethyl)phenyl]sulfonyl-1-cyclohexyl-N,N-dimethylpiperidine-3-carboxamide?
The canonical SMILES for 5-[3-(aminomethyl)phenyl]sulfonyl-1-cyclohexyl-N,N-dimethylpiperidine-3-carboxamide is CN(C)C(=O)C1CC(S(=O)(=O)c2cccc(CN)c2)CN(C2CCCCC2)C1.
What is the InChIKey of 5-[3-(aminomethyl)phenyl]sulfonyl-1-cyclohexyl-N,N-dimethylpiperidine-3-carboxamide?
The InChIKey is WYGNAWHHCZMBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-23(2)21(25)17-12-20(15-24(14-17)18-8-4-3-5-9-18)28(26,27)19-10-6-7-16(11-19)13-22/h6-7,10-11,17-18,20H,3-5,8-9,12-15,22H2,1-2H3.
What are the key properties of 5-[3-(aminomethyl)phenyl]sulfonyl-1-cyclohexyl-N,N-dimethylpiperidine-3-carboxamide?
5-[3-(aminomethyl)phenyl]sulfonyl-1-cyclohexyl-N,N-dimethylpiperidine-3-carboxamide has a molecular weight of 407.58 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(aminomethyl)phenyl]sulfonyl-1-cyclohexyl-N,N-dimethylpiperidine-3-carboxamide is sourced from PubChem (CID 168861387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).