N-[4-chloro-2-(1-phenylethenyl)phenyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide

C25H24ClNO2S — CID 166064515

IUPACN-[4-chloro-2-(1-phenylethenyl)phenyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
SMILESC=C(C)CN(c1ccc(Cl)cc1C(=C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H24ClNO2S/c1-18(2)17-27(30(28,29)23-13-10-19(3)11-14-23)25-15-12-22(26)16-24(25)20(4)21-8-6-5-7-9-21/h5-16H,1,4,17H2,2-3H3
InChIKeyJBFUMKRUBPSXJX-UHFFFAOYSA-N
MW437.99 g/mol
LogP6.48
Rot. Bonds7

About N-[4-chloro-2-(1-phenylethenyl)phenyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide

N-[4-chloro-2-(1-phenylethenyl)phenyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide (PubChem CID 166064515) has the molecular formula C25H24ClNO2S and a molecular weight of 437.99 g/mol. Its IUPAC name is N-[4-chloro-2-(1-phenylethenyl)phenyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(1-phenylethenyl)phenyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
PubChem CID166064515
Molecular FormulaC25H24ClNO2S
Molecular Weight437.99 g/mol
Exact Mass437.12
IUPAC NameN-[4-chloro-2-(1-phenylethenyl)phenyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
SMILESC=C(C)CN(c1ccc(Cl)cc1C(=C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H24ClNO2S/c1-18(2)17-27(30(28,29)23-13-10-19(3)11-14-23)25-15-12-22(26)16-24(25)20(4)21-8-6-5-7-9-21/h5-16H,1,4,17H2,2-3H3
InChIKeyJBFUMKRUBPSXJX-UHFFFAOYSA-N
XLogP6.48
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.99
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[1-(4-fluorophenyl)ethenyl]phenyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 166064521
N-[2-[1-(4-chlorophenyl)ethenyl]phenyl]-N-(4-methylphenyl)sulfonylprop-2-enamide
CID 171482518
methyl 2-(2,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetate
CID 1050006
2-[(E)-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
CID 43879462
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetate
CID 7454068
ethyl 2-(2,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50892222
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetic acid
CID 872896
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-ethylphenyl)acetamide
CID 30172363
N-(4-iodophenyl)-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 100935731
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-naphthalen-1-ylacetamide
CID 30172406
2-[benzenesulfonyl(2-methylpropyl)amino]-5-chlorobenzoyl chloride
CID 91353524
N-(5-chloro-2-methylphenyl)-2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 1248067

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(1-phenylethenyl)phenyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The IUPAC name of N-[4-chloro-2-(1-phenylethenyl)phenyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide (CID 166064515) is N-[4-chloro-2-(1-phenylethenyl)phenyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-(1-phenylethenyl)phenyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-(1-phenylethenyl)phenyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide is C=C(C)CN(c1ccc(Cl)cc1C(=C)c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[4-chloro-2-(1-phenylethenyl)phenyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
The InChIKey is JBFUMKRUBPSXJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO2S/c1-18(2)17-27(30(28,29)23-13-10-19(3)11-14-23)25-15-12-22(26)16-24(25)20(4)21-8-6-5-7-9-21/h5-16H,1,4,17H2,2-3H3.
What are the key properties of N-[4-chloro-2-(1-phenylethenyl)phenyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide?
N-[4-chloro-2-(1-phenylethenyl)phenyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide has a molecular weight of 437.99 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(1-phenylethenyl)phenyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide is sourced from PubChem (CID 166064515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).