N-[(4-ethoxyphenyl)-phenylmethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide

C27H29FN2O4S — CID 46441707

IUPACN-[(4-ethoxyphenyl)-phenylmethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESCCOc1ccc(C(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc2)cc1
InChIInChI=1S/C27H29FN2O4S/c1-2-34-24-12-8-21(9-13-24)26(20-6-4-3-5-7-20)29-27(31)22-16-18-30(19-17-22)35(32,33)25-14-10-23(28)11-15-25/h3-15,22,26H,2,16-19H2,1H3,(H,29,31)
InChIKeyJUOMLOLSWJKCPH-UHFFFAOYSA-N
MW496.60 g/mol
LogP4.53
Rot. Bonds8

About N-[(4-ethoxyphenyl)-phenylmethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide

N-[(4-ethoxyphenyl)-phenylmethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 46441707) has the molecular formula C27H29FN2O4S and a molecular weight of 496.60 g/mol. Its IUPAC name is N-[(4-ethoxyphenyl)-phenylmethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-ethoxyphenyl)-phenylmethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID46441707
Molecular FormulaC27H29FN2O4S
Molecular Weight496.60 g/mol
Exact Mass496.18
IUPAC NameN-[(4-ethoxyphenyl)-phenylmethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
SMILESCCOc1ccc(C(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc2)cc1
InChIInChI=1S/C27H29FN2O4S/c1-2-34-24-12-8-21(9-13-24)26(20-6-4-3-5-7-20)29-27(31)22-16-18-30(19-17-22)35(32,33)25-14-10-23(28)11-15-25/h3-15,22,26H,2,16-19H2,1H3,(H,29,31)
InChIKeyJUOMLOLSWJKCPH-UHFFFAOYSA-N
XLogP4.53
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(benzenesulfonyl)-N-[(S)-(4-methoxyphenyl)-phenylmethyl]piperidine-4-carboxamide
CID 25411571
N-[(R)-(4-methoxyphenyl)-phenylmethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 40966975
1-(4-ethoxyphenyl)sulfonyl-N-pentan-2-ylpiperidine-4-carboxamide
CID 18082324
N-[1-(4-bromophenyl)ethyl]-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 43873101
N-(3,5-difluorophenyl)-1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 34169348
(3R)-1-(4-fluorophenyl)sulfonyl-N-[(S)-(4-methylphenyl)-phenylmethyl]piperidine-3-carboxamide
CID 100669848
N-(4-ethoxyphenyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 26915615
1-(2,5-difluorophenyl)sulfonyl-N-[(4-fluorophenyl)-phenylmethyl]piperidine-4-carboxamide
CID 55583452
1-(4-fluorophenyl)sulfonyl-N-[(1S)-1-(2-methylphenyl)propyl]piperidine-4-carboxamide
CID 100653742
N-[(4-methoxyphenyl)-phenylmethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 55414462
1-(4-ethoxyphenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 31287972
1-(4-fluorophenyl)sulfonyl-N-[(2R)-1-(2-methylphenoxy)propan-2-yl]piperidine-4-carboxamide
CID 100652699

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxyphenyl)-phenylmethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(4-ethoxyphenyl)-phenylmethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide (CID 46441707) is N-[(4-ethoxyphenyl)-phenylmethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(4-ethoxyphenyl)-phenylmethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(4-ethoxyphenyl)-phenylmethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide is CCOc1ccc(C(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c2ccccc2)cc1.
What is the InChIKey of N-[(4-ethoxyphenyl)-phenylmethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is JUOMLOLSWJKCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O4S/c1-2-34-24-12-8-21(9-13-24)26(20-6-4-3-5-7-20)29-27(31)22-16-18-30(19-17-22)35(32,33)25-14-10-23(28)11-15-25/h3-15,22,26H,2,16-19H2,1H3,(H,29,31).
What are the key properties of N-[(4-ethoxyphenyl)-phenylmethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide?
N-[(4-ethoxyphenyl)-phenylmethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 496.60 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethoxyphenyl)-phenylmethyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 46441707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).