4-methyl-N-[4-methyl-2-(3-oxoprop-1-ynyl)phenyl]benzenesulfonamide

C17H15NO3S — CID 134866072

IUPAC4-methyl-N-[4-methyl-2-(3-oxoprop-1-ynyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C)cc2C#CC=O)cc1
InChIInChI=1S/C17H15NO3S/c1-13-5-8-16(9-6-13)22(20,21)18-17-10-7-14(2)12-15(17)4-3-11-19/h5-12,18H,1-2H3
InChIKeyXKIYURFLYIMJPB-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.65
Rot. Bonds3

About 4-methyl-N-[4-methyl-2-(3-oxoprop-1-ynyl)phenyl]benzenesulfonamide

4-methyl-N-[4-methyl-2-(3-oxoprop-1-ynyl)phenyl]benzenesulfonamide (PubChem CID 134866072) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-methyl-N-[4-methyl-2-(3-oxoprop-1-ynyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-methyl-2-(3-oxoprop-1-ynyl)phenyl]benzenesulfonamide
PubChem CID134866072
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name4-methyl-N-[4-methyl-2-(3-oxoprop-1-ynyl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C)cc2C#CC=O)cc1
InChIInChI=1S/C17H15NO3S/c1-13-5-8-16(9-6-13)22(20,21)18-17-10-7-14(2)12-15(17)4-3-11-19/h5-12,18H,1-2H3
InChIKeyXKIYURFLYIMJPB-UHFFFAOYSA-N
XLogP2.65
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 1241617
N-[2-[(4-chlorophenyl)sulfonylamino]-4-methylphenyl]-4-methylbenzenesulfonamide
CID 2796859
N-[4-tert-butyl-2-[2-[6-[6-[2-[5-tert-butyl-2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]-2-pyridinyl]-2-pyridinyl]ethynyl]phenyl]-4-methylbenzenesulfonamide
CID 59469562
N-(2-ethenyl-5-methylphenyl)-4-methylbenzenesulfonamide
CID 163208817
N-(2-ethynyl-4-phenylphenyl)-4-methylbenzenesulfonamide
CID 169225924
4-methyl-N-(2,4,5-trimethylphenyl)benzenesulfonamide
CID 59317382
N-[4-(4-chlorophenyl)-2-cyanophenyl]-4-methylbenzenesulfonamide
CID 169373249
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylbenzenesulfonamide
CID 60813404
4-methyl-N-[4-methyl-2-(4-methylbenzoyl)phenyl]benzenesulfonamide
CID 13139068
N-(2-formyl-3-iodophenyl)-4-methylbenzenesulfonamide
CID 132509795
N-(2-formyl-3-methylphenyl)-4-methylbenzenesulfonamide
CID 132937124
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-methyl-2-(3-oxoprop-1-ynyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-methyl-2-(3-oxoprop-1-ynyl)phenyl]benzenesulfonamide (CID 134866072) is 4-methyl-N-[4-methyl-2-(3-oxoprop-1-ynyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-methyl-2-(3-oxoprop-1-ynyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-methyl-2-(3-oxoprop-1-ynyl)phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2C#CC=O)cc1.
What is the InChIKey of 4-methyl-N-[4-methyl-2-(3-oxoprop-1-ynyl)phenyl]benzenesulfonamide?
The InChIKey is XKIYURFLYIMJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-13-5-8-16(9-6-13)22(20,21)18-17-10-7-14(2)12-15(17)4-3-11-19/h5-12,18H,1-2H3.
What are the key properties of 4-methyl-N-[4-methyl-2-(3-oxoprop-1-ynyl)phenyl]benzenesulfonamide?
4-methyl-N-[4-methyl-2-(3-oxoprop-1-ynyl)phenyl]benzenesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-methyl-2-(3-oxoprop-1-ynyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 134866072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).