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

C22H24N2O4S — CID 90553985

IUPAC4-methoxy-3-methyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC#Cc2ccc(N3CCCCC3=O)cc2)cc1C
InChIInChI=1S/C22H24N2O4S/c1-17-16-20(12-13-21(17)28-2)29(26,27)23-14-5-6-18-8-10-19(11-9-18)24-15-4-3-7-22(24)25/h8-13,16,23H,3-4,7,14-15H2,1-2H3
InChIKeyXABGAEHPABMYCB-UHFFFAOYSA-N
MW412.51 g/mol
LogP2.85
Rot. Bonds5

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

4-methoxy-3-methyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide (PubChem CID 90553985) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 4-methoxy-3-methyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-3-methyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
PubChem CID90553985
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name4-methoxy-3-methyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCC#Cc2ccc(N3CCCCC3=O)cc2)cc1C
InChIInChI=1S/C22H24N2O4S/c1-17-16-20(12-13-21(17)28-2)29(26,27)23-14-5-6-18-8-10-19(11-9-18)24-15-4-3-7-22(24)25/h8-13,16,23H,3-4,7,14-15H2,1-2H3
InChIKeyXABGAEHPABMYCB-UHFFFAOYSA-N
XLogP2.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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]benzenesulfonamide
CID 90553974
N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]thiophene-2-sulfonamide
CID 90553986
3,4-dimethoxy-N-[3-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90554101
N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]propane-2-sulfonamide
CID 90554024
4-(2-methoxyethoxy)-3-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 55639292
2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553994
5-ethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]thiophene-2-sulfonamide
CID 90554008
5-chloro-2-methoxy-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551033
4-methoxy-3-methyl-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]benzenesulfonamide
CID 99580883
N-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 7636383
4-methoxy-N-[3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90554569

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-3-methyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide (CID 90553985) is 4-methoxy-3-methyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-3-methyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-3-methyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCC#Cc2ccc(N3CCCCC3=O)cc2)cc1C.
What is the InChIKey of 4-methoxy-3-methyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide?
The InChIKey is XABGAEHPABMYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-17-16-20(12-13-21(17)28-2)29(26,27)23-14-5-6-18-8-10-19(11-9-18)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 4-methoxy-3-methyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide?
4-methoxy-3-methyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide has a molecular weight of 412.51 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide is sourced from PubChem (CID 90553985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).