3,4-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide

C22H24N2O3S — CID 90553993

IUPAC3,4-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC#Cc2ccc(N3CCCCC3=O)cc2)cc1C
InChIInChI=1S/C22H24N2O3S/c1-17-8-13-21(16-18(17)2)28(26,27)23-14-5-6-19-9-11-20(12-10-19)24-15-4-3-7-22(24)25/h8-13,16,23H,3-4,7,14-15H2,1-2H3
InChIKeyAIOQNAQBKKYJQK-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.15
Rot. Bonds4

About 3,4-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide

3,4-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide (PubChem CID 90553993) has the molecular formula C22H24N2O3S and a molecular weight of 396.51 g/mol. Its IUPAC name is 3,4-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
PubChem CID90553993
Molecular FormulaC22H24N2O3S
Molecular Weight396.51 g/mol
Exact Mass396.15
IUPAC Name3,4-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC#Cc2ccc(N3CCCCC3=O)cc2)cc1C
InChIInChI=1S/C22H24N2O3S/c1-17-8-13-21(16-18(17)2)28(26,27)23-14-5-6-19-9-11-20(12-10-19)24-15-4-3-7-22(24)25/h8-13,16,23H,3-4,7,14-15H2,1-2H3
InChIKeyAIOQNAQBKKYJQK-UHFFFAOYSA-N
XLogP3.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.15
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

4-methoxy-3-methyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553985
N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553974
N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]propane-2-sulfonamide
CID 90554024
5-ethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]thiophene-2-sulfonamide
CID 90554008
N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]thiophene-2-sulfonamide
CID 90553986
2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553994
4-[3-[(3,4-dimethylphenyl)sulfonylamino]prop-1-ynyl]benzamide
CID 90553453
2,2-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]propanamide
CID 90550972
3,4-dimethoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90554101
2,2,2-trifluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide
CID 90551162
4-(2-methoxyethoxy)-3-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 55639292
5-methyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-1,2-oxazole-3-carboxamide
CID 90551143

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide (CID 90553993) is 3,4-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCC#Cc2ccc(N3CCCCC3=O)cc2)cc1C.
What is the InChIKey of 3,4-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide?
The InChIKey is AIOQNAQBKKYJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S/c1-17-8-13-21(16-18(17)2)28(26,27)23-14-5-6-19-9-11-20(12-10-19)24-15-4-3-7-22(24)25/h8-13,16,23H,3-4,7,14-15H2,1-2H3.
What are the key properties of 3,4-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide?
3,4-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide has a molecular weight of 396.51 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide is sourced from PubChem (CID 90553993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).