N-(4-methylphenyl)-4-prop-2-ynoxybenzenesulfonamide

C16H15NO3S — CID 141457876

IUPACN-(4-methylphenyl)-4-prop-2-ynoxybenzenesulfonamide
SMILESC#CCOc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C16H15NO3S/c1-3-12-20-15-8-10-16(11-9-15)21(18,19)17-14-6-4-13(2)5-7-14/h1,4-11,17H,12H2,2H3
InChIKeyCBDUPWHJBYTNRJ-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.81
Rot. Bonds5

About N-(4-methylphenyl)-4-prop-2-ynoxybenzenesulfonamide

N-(4-methylphenyl)-4-prop-2-ynoxybenzenesulfonamide (PubChem CID 141457876) has the molecular formula C16H15NO3S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-prop-2-ynoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-4-prop-2-ynoxybenzenesulfonamide
PubChem CID141457876
Molecular FormulaC16H15NO3S
Molecular Weight301.37 g/mol
Exact Mass301.08
IUPAC NameN-(4-methylphenyl)-4-prop-2-ynoxybenzenesulfonamide
SMILESC#CCOc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C16H15NO3S/c1-3-12-20-15-8-10-16(11-9-15)21(18,19)17-14-6-4-13(2)5-7-14/h1,4-11,17H,12H2,2H3
InChIKeyCBDUPWHJBYTNRJ-UHFFFAOYSA-N
XLogP2.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.81
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-ethoxy-N-(4-methylphenyl)benzenesulfonamide
CID 925010
N-(4-methylphenyl)-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 4994558
N-(4-ethynylphenyl)-4-methoxybenzenesulfonamide
CID 102481786
N-[4-(3-methoxyiminopropoxy)phenyl]-4-methylbenzenesulfonamide
CID 175036817
2-(4-bromophenoxy)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]acetamide
CID 55346018
2-[4-[(4-methylphenyl)sulfamoyl]phenoxy]-N-(4-sulfamoylphenyl)acetamide
CID 3887090
4-ethoxy-N-(4-methoxyphenyl)benzenesulfonamide
CID 4202178
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzenesulfonamide
CID 3719852
N-[4-(3,4-dimethylphenoxy)phenyl]-4-methylbenzenesulfonamide
CID 1377807
4-(aminomethyl)-N-(4-methylphenyl)benzenesulfonamide
CID 16643195
4-(bromomethyl)-N-(4-methylphenyl)benzenesulfonamide
CID 65481186
4-ethoxy-N-(4-fluorophenyl)benzenesulfonamide
CID 848328

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-4-prop-2-ynoxybenzenesulfonamide?
The IUPAC name of N-(4-methylphenyl)-4-prop-2-ynoxybenzenesulfonamide (CID 141457876) is N-(4-methylphenyl)-4-prop-2-ynoxybenzenesulfonamide.
What is the SMILES notation for N-(4-methylphenyl)-4-prop-2-ynoxybenzenesulfonamide?
The canonical SMILES for N-(4-methylphenyl)-4-prop-2-ynoxybenzenesulfonamide is C#CCOc1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1.
What is the InChIKey of N-(4-methylphenyl)-4-prop-2-ynoxybenzenesulfonamide?
The InChIKey is CBDUPWHJBYTNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3S/c1-3-12-20-15-8-10-16(11-9-15)21(18,19)17-14-6-4-13(2)5-7-14/h1,4-11,17H,12H2,2H3.
What are the key properties of N-(4-methylphenyl)-4-prop-2-ynoxybenzenesulfonamide?
N-(4-methylphenyl)-4-prop-2-ynoxybenzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-4-prop-2-ynoxybenzenesulfonamide is sourced from PubChem (CID 141457876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).