1-(benzenesulfonyl)-N-[3-(3-methoxyphenyl)propyl]piperidine-4-carboxamide

C22H28N2O4S — CID 100645726

IUPAC1-(benzenesulfonyl)-N-[3-(3-methoxyphenyl)propyl]piperidine-4-carboxamide
SMILESCOc1cccc(CCCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C22H28N2O4S/c1-28-20-9-5-7-18(17-20)8-6-14-23-22(25)19-12-15-24(16-13-19)29(26,27)21-10-3-2-4-11-21/h2-5,7,9-11,17,19H,6,8,12-16H2,1H3,(H,23,25)
InChIKeyTWOUJQJFHVHEDY-UHFFFAOYSA-N
MW416.54 g/mol
LogP2.84
Rot. Bonds8

About 1-(benzenesulfonyl)-N-[3-(3-methoxyphenyl)propyl]piperidine-4-carboxamide

1-(benzenesulfonyl)-N-[3-(3-methoxyphenyl)propyl]piperidine-4-carboxamide (PubChem CID 100645726) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-[3-(3-methoxyphenyl)propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-[3-(3-methoxyphenyl)propyl]piperidine-4-carboxamide
PubChem CID100645726
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name1-(benzenesulfonyl)-N-[3-(3-methoxyphenyl)propyl]piperidine-4-carboxamide
SMILESCOc1cccc(CCCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1
InChIInChI=1S/C22H28N2O4S/c1-28-20-9-5-7-18(17-20)8-6-14-23-22(25)19-12-15-24(16-13-19)29(26,27)21-10-3-2-4-11-21/h2-5,7,9-11,17,19H,6,8,12-16H2,1H3,(H,23,25)
InChIKeyTWOUJQJFHVHEDY-UHFFFAOYSA-N
XLogP2.84
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 52.84
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

N-[3-(4-methoxyphenyl)propyl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 100656350
1-(4-fluorophenyl)sulfonyl-N-[3-(3-propan-2-yloxyphenyl)propyl]piperidine-4-carboxamide
CID 100652484
(3S)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methoxyphenyl)propyl]piperidine-3-carboxamide
CID 100670690
1-(4-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 8795286
1-(benzenesulfonyl)-N-(3-phenoxypropyl)piperidine-4-carboxamide
CID 17478459
1-(4-chlorophenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 3192910
1-(benzenesulfonyl)-N-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 94002807
1-(benzenesulfonyl)-N-[(3-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide
CID 94108023
N-[4-(3-methoxyphenyl)butyl]cyclobutanecarboxamide
CID 22922635
N-butyl-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 2188546
N-[3-(3-methoxyphenyl)propyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99969119
1-[(2-chloro-6-fluorophenyl)methyl]-N-[3-(3-methoxyphenyl)propyl]piperidine-4-carboxamide
CID 45015752

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-[3-(3-methoxyphenyl)propyl]piperidine-4-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-[3-(3-methoxyphenyl)propyl]piperidine-4-carboxamide (CID 100645726) is 1-(benzenesulfonyl)-N-[3-(3-methoxyphenyl)propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-[3-(3-methoxyphenyl)propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-[3-(3-methoxyphenyl)propyl]piperidine-4-carboxamide is COc1cccc(CCCNC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)c1.
What is the InChIKey of 1-(benzenesulfonyl)-N-[3-(3-methoxyphenyl)propyl]piperidine-4-carboxamide?
The InChIKey is TWOUJQJFHVHEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-28-20-9-5-7-18(17-20)8-6-14-23-22(25)19-12-15-24(16-13-19)29(26,27)21-10-3-2-4-11-21/h2-5,7,9-11,17,19H,6,8,12-16H2,1H3,(H,23,25).
What are the key properties of 1-(benzenesulfonyl)-N-[3-(3-methoxyphenyl)propyl]piperidine-4-carboxamide?
1-(benzenesulfonyl)-N-[3-(3-methoxyphenyl)propyl]piperidine-4-carboxamide has a molecular weight of 416.54 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-[3-(3-methoxyphenyl)propyl]piperidine-4-carboxamide is sourced from PubChem (CID 100645726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).