1-(3-chloro-2-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-3-carboxamide

C22H27ClN2O3S — CID 58702041

IUPAC1-(3-chloro-2-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-3-carboxamide
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCCC(C(=O)NCCCc2ccccc2)C1
InChIInChI=1S/C22H27ClN2O3S/c1-17-20(23)12-5-13-21(17)29(27,28)25-15-7-11-19(16-25)22(26)24-14-6-10-18-8-3-2-4-9-18/h2-5,8-9,12-13,19H,6-7,10-11,14-16H2,1H3,(H,24,26)
InChIKeyIVFFFNJPOAYUII-UHFFFAOYSA-N
MW434.99 g/mol
LogP3.80
Rot. Bonds7

About 1-(3-chloro-2-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-3-carboxamide

1-(3-chloro-2-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-3-carboxamide (PubChem CID 58702041) has the molecular formula C22H27ClN2O3S and a molecular weight of 434.99 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-3-carboxamide
PubChem CID58702041
Molecular FormulaC22H27ClN2O3S
Molecular Weight434.99 g/mol
Exact Mass434.14
IUPAC Name1-(3-chloro-2-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-3-carboxamide
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCCC(C(=O)NCCCc2ccccc2)C1
InChIInChI=1S/C22H27ClN2O3S/c1-17-20(23)12-5-13-21(17)29(27,28)25-15-7-11-19(16-25)22(26)24-14-6-10-18-8-3-2-4-9-18/h2-5,8-9,12-13,19H,6-7,10-11,14-16H2,1H3,(H,24,26)
InChIKeyIVFFFNJPOAYUII-UHFFFAOYSA-N
XLogP3.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-3-carboxamide?
The IUPAC name of 1-(3-chloro-2-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-3-carboxamide (CID 58702041) is 1-(3-chloro-2-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-3-carboxamide is Cc1c(Cl)cccc1S(=O)(=O)N1CCCC(C(=O)NCCCc2ccccc2)C1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-3-carboxamide?
The InChIKey is IVFFFNJPOAYUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3S/c1-17-20(23)12-5-13-21(17)29(27,28)25-15-7-11-19(16-25)22(26)24-14-6-10-18-8-3-2-4-9-18/h2-5,8-9,12-13,19H,6-7,10-11,14-16H2,1H3,(H,24,26).
What are the key properties of 1-(3-chloro-2-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-3-carboxamide?
1-(3-chloro-2-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-3-carboxamide has a molecular weight of 434.99 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 58702041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).