N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]propane-2-sulfonamide

C17H22N2O3S — CID 90554024

IUPACN-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCC#Cc1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C17H22N2O3S/c1-14(2)23(21,22)18-12-5-6-15-8-10-16(11-9-15)19-13-4-3-7-17(19)20/h8-11,14,18H,3-4,7,12-13H2,1-2H3
InChIKeyWUMWGBMFZYJLBW-UHFFFAOYSA-N
MW334.44 g/mol
LogP1.88
Rot. Bonds4

About N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]propane-2-sulfonamide

N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]propane-2-sulfonamide (PubChem CID 90554024) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]propane-2-sulfonamide
PubChem CID90554024
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC NameN-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCC#Cc1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C17H22N2O3S/c1-14(2)23(21,22)18-12-5-6-15-8-10-16(11-9-15)19-13-4-3-7-17(19)20/h8-11,14,18H,3-4,7,12-13H2,1-2H3
InChIKeyWUMWGBMFZYJLBW-UHFFFAOYSA-N
XLogP1.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553974
3,4-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553993
N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]thiophene-2-sulfonamide
CID 90553986
5-ethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]thiophene-2-sulfonamide
CID 90554008
2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553994
4-methoxy-3-methyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553985
2,2-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]propanamide
CID 90550972
2,2,2-trifluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide
CID 90551162
N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pentanamide
CID 90550971
N-[4-[[4-(2-oxopyrrolidin-1-yl)anilino]methyl]phenyl]propane-2-sulfonamide
CID 70939268
2,6-difluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551027
N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-3-phenylpropanamide
CID 90551083

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]propane-2-sulfonamide?
The IUPAC name of N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]propane-2-sulfonamide (CID 90554024) is N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]propane-2-sulfonamide.
What is the SMILES notation for N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]propane-2-sulfonamide?
The canonical SMILES for N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NCC#Cc1ccc(N2CCCCC2=O)cc1.
What is the InChIKey of N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]propane-2-sulfonamide?
The InChIKey is WUMWGBMFZYJLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-14(2)23(21,22)18-12-5-6-15-8-10-16(11-9-15)19-13-4-3-7-17(19)20/h8-11,14,18H,3-4,7,12-13H2,1-2H3.
What are the key properties of N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]propane-2-sulfonamide?
N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]propane-2-sulfonamide has a molecular weight of 334.44 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]propane-2-sulfonamide is sourced from PubChem (CID 90554024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).