N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide

C20H22ClFN2O3S2 — CID 55360515

IUPACN-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H22ClFN2O3S2/c1-2-11-23(14-17-5-8-19(21)28-17)20(25)15-9-12-24(13-10-15)29(26,27)18-6-3-16(22)4-7-18/h2-8,15H,1,9-14H2
InChIKeyNDFBWPDHVKNREK-UHFFFAOYSA-N
MW456.99 g/mol
LogP4.16
Rot. Bonds7

About N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide

N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide (PubChem CID 55360515) has the molecular formula C20H22ClFN2O3S2 and a molecular weight of 456.99 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
PubChem CID55360515
Molecular FormulaC20H22ClFN2O3S2
Molecular Weight456.99 g/mol
Exact Mass456.07
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
SMILESC=CCN(Cc1ccc(Cl)s1)C(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H22ClFN2O3S2/c1-2-11-23(14-17-5-8-19(21)28-17)20(25)15-9-12-24(13-10-15)29(26,27)18-6-3-16(22)4-7-18/h2-8,15H,1,9-14H2
InChIKeyNDFBWPDHVKNREK-UHFFFAOYSA-N
XLogP4.16
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.99
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-1-[(E)-2-phenylethenyl]sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
CID 43025033
4-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672288
(2S,4S)-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylpiperidine-4-carboxamide
CID 120618136
N,N-diethyl-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 1090954
2-[(5-chlorothiophen-2-yl)methyl-prop-2-enylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974499
N-[(5-chlorothiophen-2-yl)methyl]-2,2-difluoro-N-prop-2-enylacetamide
CID 103601269
1-(5-bromothiophen-2-yl)sulfonyl-N-prop-2-enyl-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 55372586
N-[(5-chlorothiophen-2-yl)methyl]-4-hydroxy-N-prop-2-enylpyrrolidine-2-carboxamide
CID 54869478
(3S)-3-N-[(5-chlorothiophen-2-yl)methyl]-1-N-phenyl-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
CID 9087397
N-[(4-ethylphenyl)methyl]-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 7601399
1-(4-chlorophenyl)sulfonyl-N-ethyl-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 33005231
4-[4-[cyclopropyl(prop-2-enyl)carbamoyl]piperidin-1-yl]sulfonylbenzoic acid
CID 120552645

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide (CID 55360515) is N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide is C=CCN(Cc1ccc(Cl)s1)C(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide?
The InChIKey is NDFBWPDHVKNREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2O3S2/c1-2-11-23(14-17-5-8-19(21)28-17)20(25)15-9-12-24(13-10-15)29(26,27)18-6-3-16(22)4-7-18/h2-8,15H,1,9-14H2.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide?
N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide has a molecular weight of 456.99 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-1-(4-fluorophenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide is sourced from PubChem (CID 55360515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).