N-[4-(4-phenylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxamide

C22H28N2O3S — CID 142776972

IUPACN-[4-(4-phenylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxamide
SMILESCC(CCc1ccccc1)c1ccc(S(=O)(=O)NC(=O)C2CCCNC2)cc1
InChIInChI=1S/C22H28N2O3S/c1-17(9-10-18-6-3-2-4-7-18)19-11-13-21(14-12-19)28(26,27)24-22(25)20-8-5-15-23-16-20/h2-4,6-7,11-14,17,20,23H,5,8-10,15-16H2,1H3,(H,24,25)
InChIKeyFCWHEXGAFDZFQA-UHFFFAOYSA-N
MW400.54 g/mol
LogP3.23
Rot. Bonds7

About N-[4-(4-phenylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxamide

N-[4-(4-phenylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxamide (PubChem CID 142776972) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is N-[4-(4-phenylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-phenylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxamide
PubChem CID142776972
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC NameN-[4-(4-phenylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxamide
SMILESCC(CCc1ccccc1)c1ccc(S(=O)(=O)NC(=O)C2CCCNC2)cc1
InChIInChI=1S/C22H28N2O3S/c1-17(9-10-18-6-3-2-4-7-18)19-11-13-21(14-12-19)28(26,27)24-22(25)20-8-5-15-23-16-20/h2-4,6-7,11-14,17,20,23H,5,8-10,15-16H2,1H3,(H,24,25)
InChIKeyFCWHEXGAFDZFQA-UHFFFAOYSA-N
XLogP3.23
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-phenylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[4-(4-phenylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxamide (CID 142776972) is N-[4-(4-phenylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[4-(4-phenylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[4-(4-phenylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxamide is CC(CCc1ccccc1)c1ccc(S(=O)(=O)NC(=O)C2CCCNC2)cc1.
What is the InChIKey of N-[4-(4-phenylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxamide?
The InChIKey is FCWHEXGAFDZFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-17(9-10-18-6-3-2-4-7-18)19-11-13-21(14-12-19)28(26,27)24-22(25)20-8-5-15-23-16-20/h2-4,6-7,11-14,17,20,23H,5,8-10,15-16H2,1H3,(H,24,25).
What are the key properties of N-[4-(4-phenylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxamide?
N-[4-(4-phenylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxamide has a molecular weight of 400.54 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-phenylbutan-2-yl)phenyl]sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 142776972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).