4-[3-[(3,4-dimethylphenyl)sulfonylamino]prop-1-ynyl]benzamide

C18H18N2O3S — CID 90553453

IUPAC4-[3-[(3,4-dimethylphenyl)sulfonylamino]prop-1-ynyl]benzamide
SMILESCc1ccc(S(=O)(=O)NCC#Cc2ccc(C(N)=O)cc2)cc1C
InChIInChI=1S/C18H18N2O3S/c1-13-5-10-17(12-14(13)2)24(22,23)20-11-3-4-15-6-8-16(9-7-15)18(19)21/h5-10,12,20H,11H2,1-2H3,(H2,19,21)
InChIKeyWQDOGHURNDVIAV-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.73
Rot. Bonds4

About 4-[3-[(3,4-dimethylphenyl)sulfonylamino]prop-1-ynyl]benzamide

4-[3-[(3,4-dimethylphenyl)sulfonylamino]prop-1-ynyl]benzamide (PubChem CID 90553453) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-[3-[(3,4-dimethylphenyl)sulfonylamino]prop-1-ynyl]benzamide.

Molecular Properties

Compound Name4-[3-[(3,4-dimethylphenyl)sulfonylamino]prop-1-ynyl]benzamide
PubChem CID90553453
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name4-[3-[(3,4-dimethylphenyl)sulfonylamino]prop-1-ynyl]benzamide
SMILESCc1ccc(S(=O)(=O)NCC#Cc2ccc(C(N)=O)cc2)cc1C
InChIInChI=1S/C18H18N2O3S/c1-13-5-10-17(12-14(13)2)24(22,23)20-11-3-4-15-6-8-16(9-7-15)18(19)21/h5-10,12,20H,11H2,1-2H3,(H2,19,21)
InChIKeyWQDOGHURNDVIAV-UHFFFAOYSA-N
XLogP1.73
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(3-fluorophenyl)sulfonylamino]prop-1-ynyl]benzamide
CID 90553473
4-[3-[(3-chlorophenyl)sulfonylamino]prop-1-ynyl]benzamide
CID 90553487
4-[3-[(4-acetamidophenyl)sulfonylamino]prop-1-ynyl]benzamide
CID 90553441
4-[3-[(2-methoxyphenyl)sulfonylamino]prop-1-ynyl]benzamide
CID 90553480
N-[3-(4-acetylphenyl)prop-2-ynyl]-4-methylbenzenesulfonamide
CID 90553317
4-[3-(cyclopropylsulfonylamino)prop-1-ynyl]benzamide
CID 90553482
3,4-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553993
N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 30170531
N-[3-(4-acetylphenyl)prop-2-ynyl]-4-tert-butylbenzenesulfonamide
CID 90553370
N-[4-[3-[(4-acetylphenyl)sulfonylamino]prop-1-ynyl]phenyl]acetamide
CID 90554254
3-[(3,4-dimethylphenyl)sulfonylamino]-2-hydroxypropanamide
CID 106169276
4-fluoro-N-[3-(4-fluorophenyl)prop-2-ynyl]benzenesulfonamide
CID 90552730

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3,4-dimethylphenyl)sulfonylamino]prop-1-ynyl]benzamide?
The IUPAC name of 4-[3-[(3,4-dimethylphenyl)sulfonylamino]prop-1-ynyl]benzamide (CID 90553453) is 4-[3-[(3,4-dimethylphenyl)sulfonylamino]prop-1-ynyl]benzamide.
What is the SMILES notation for 4-[3-[(3,4-dimethylphenyl)sulfonylamino]prop-1-ynyl]benzamide?
The canonical SMILES for 4-[3-[(3,4-dimethylphenyl)sulfonylamino]prop-1-ynyl]benzamide is Cc1ccc(S(=O)(=O)NCC#Cc2ccc(C(N)=O)cc2)cc1C.
What is the InChIKey of 4-[3-[(3,4-dimethylphenyl)sulfonylamino]prop-1-ynyl]benzamide?
The InChIKey is WQDOGHURNDVIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-13-5-10-17(12-14(13)2)24(22,23)20-11-3-4-15-6-8-16(9-7-15)18(19)21/h5-10,12,20H,11H2,1-2H3,(H2,19,21).
What are the key properties of 4-[3-[(3,4-dimethylphenyl)sulfonylamino]prop-1-ynyl]benzamide?
4-[3-[(3,4-dimethylphenyl)sulfonylamino]prop-1-ynyl]benzamide has a molecular weight of 342.42 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3,4-dimethylphenyl)sulfonylamino]prop-1-ynyl]benzamide is sourced from PubChem (CID 90553453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).