1-(3,4-dimethylphenyl)sulfonyl-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide

C23H37N3O3S — CID 55717991

IUPAC1-(3,4-dimethylphenyl)sulfonyl-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCC(C)C3)CC2)cc1C
InChIInChI=1S/C23H37N3O3S/c1-18-6-4-12-25(17-18)13-5-11-24-23(27)21-9-14-26(15-10-21)30(28,29)22-8-7-19(2)20(3)16-22/h7-8,16,18,21H,4-6,9-15,17H2,1-3H3,(H,24,27)
InChIKeyDTACAJWBLMXWOY-UHFFFAOYSA-N
MW435.63 g/mol
LogP2.94
Rot. Bonds7

About 1-(3,4-dimethylphenyl)sulfonyl-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide

1-(3,4-dimethylphenyl)sulfonyl-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide (PubChem CID 55717991) has the molecular formula C23H37N3O3S and a molecular weight of 435.63 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
PubChem CID55717991
Molecular FormulaC23H37N3O3S
Molecular Weight435.63 g/mol
Exact Mass435.26
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCC(C)C3)CC2)cc1C
InChIInChI=1S/C23H37N3O3S/c1-18-6-4-12-25(17-18)13-5-11-24-23(27)21-9-14-26(15-10-21)30(28,29)22-8-7-19(2)20(3)16-22/h7-8,16,18,21H,4-6,9-15,17H2,1-3H3,(H,24,27)
InChIKeyDTACAJWBLMXWOY-UHFFFAOYSA-N
XLogP2.94
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.63
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)sulfonyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-4-carboxamide
CID 100650018
1-(benzenesulfonyl)-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 133167065
1-(4-methoxyphenyl)sulfonyl-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 133167714
N-butyl-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26590850
N-[2-(3-methylpiperidin-1-yl)ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 55723158
1-(3,4-dimethylphenyl)sulfonyl-N-[3-(methylamino)propyl]piperidine-4-carboxamide;hydrochloride
CID 119430619
N-(3-aminopropyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119405837
N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 94119856
N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 94119857
2-chloro-N-[3-(3-methylpiperidin-1-yl)propyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 42961781
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]butyl]piperidine-4-carboxamide
CID 51960514
1-(3,4-dimethylphenyl)sulfonyl-N-(3-ethoxypropyl)piperidine-4-carboxamide
CID 26776108

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide (CID 55717991) is 1-(3,4-dimethylphenyl)sulfonyl-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCCCN3CCCC(C)C3)CC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
The InChIKey is DTACAJWBLMXWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O3S/c1-18-6-4-12-25(17-18)13-5-11-24-23(27)21-9-14-26(15-10-21)30(28,29)22-8-7-19(2)20(3)16-22/h7-8,16,18,21H,4-6,9-15,17H2,1-3H3,(H,24,27).
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide?
1-(3,4-dimethylphenyl)sulfonyl-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide has a molecular weight of 435.63 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonyl-N-[3-(3-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 55717991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).