N-[1-(2-chlorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide

C17H16ClNO3S — CID 102577146

IUPACN-[1-(2-chlorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide
SMILESC=C(C=O)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1Cl
InChIInChI=1S/C17H16ClNO3S/c1-12-7-9-14(10-8-12)23(21,22)19-17(13(2)11-20)15-5-3-4-6-16(15)18/h3-11,17,19H,2H2,1H3
InChIKeyUBAKOGVOWXIWJJ-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.42
Rot. Bonds6

About N-[1-(2-chlorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide

N-[1-(2-chlorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide (PubChem CID 102577146) has the molecular formula C17H16ClNO3S and a molecular weight of 349.84 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide
PubChem CID102577146
Molecular FormulaC17H16ClNO3S
Molecular Weight349.84 g/mol
Exact Mass349.05
IUPAC NameN-[1-(2-chlorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide
SMILESC=C(C=O)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1Cl
InChIInChI=1S/C17H16ClNO3S/c1-12-7-9-14(10-8-12)23(21,22)19-17(13(2)11-20)15-5-3-4-6-16(15)18/h3-11,17,19H,2H2,1H3
InChIKeyUBAKOGVOWXIWJJ-UHFFFAOYSA-N
XLogP3.42
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2E)-1-(2-chlorophenyl)-2-(4-methylphenyl)sulfonylpenta-2,4-dienyl]benzenesulfonamide
CID 102350984
N-[1-(2-chlorophenyl)ethyl]benzenesulfonamide
CID 42999040
N-[(1S)-1-(2-chlorophenyl)ethyl]benzenesulfonamide
CID 31391944
N-(3-chloro-1-phenylbut-3-enyl)-4-methylbenzenesulfonamide
CID 101424945
N-[1-(4-chlorophenyl)-2-methoxyprop-2-enyl]-4-methylbenzenesulfonamide
CID 11302594
4-methyl-N-[(2S)-1-oxopropan-2-yl]benzenesulfonamide
CID 18606138
methyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 14352064
N-[(S)-(2-chlorophenyl)-[(3R)-3-methyl-2-oxo-1H-indol-3-yl]methyl]-4-methylbenzenesulfonamide
CID 122372213
N-[(2R)-2-anilino-2-(2-chlorophenyl)ethyl]-4-methylbenzenesulfonamide
CID 71663028
N-[(4-chlorophenyl)-(2-methoxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 122208016
4-methyl-N-(2,3,3-trifluoro-1-phenylprop-2-enyl)benzenesulfonamide
CID 102415816
4-methyl-N-(1-oxobutan-2-yl)benzenesulfonamide
CID 173407704

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[1-(2-chlorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide (CID 102577146) is N-[1-(2-chlorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[1-(2-chlorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide is C=C(C=O)C(NS(=O)(=O)c1ccc(C)cc1)c1ccccc1Cl.
What is the InChIKey of N-[1-(2-chlorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide?
The InChIKey is UBAKOGVOWXIWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3S/c1-12-7-9-14(10-8-12)23(21,22)19-17(13(2)11-20)15-5-3-4-6-16(15)18/h3-11,17,19H,2H2,1H3.
What are the key properties of N-[1-(2-chlorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide?
N-[1-(2-chlorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide has a molecular weight of 349.84 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)-2-formylprop-2-enyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102577146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).