N-(4-bromo-3-methylphenyl)-2,5-dichloro-N-prop-2-enylbenzenesulfonamide

C16H14BrCl2NO2S — CID 100508195

IUPACN-(4-bromo-3-methylphenyl)-2,5-dichloro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccc(Br)c(C)c1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H14BrCl2NO2S/c1-3-8-20(13-5-6-14(17)11(2)9-13)23(21,22)16-10-12(18)4-7-15(16)19/h3-7,9-10H,1,8H2,2H3
InChIKeyNWNOBPOOVHXJPR-UHFFFAOYSA-N
MW435.17 g/mol
LogP5.45
Rot. Bonds5

About N-(4-bromo-3-methylphenyl)-2,5-dichloro-N-prop-2-enylbenzenesulfonamide

N-(4-bromo-3-methylphenyl)-2,5-dichloro-N-prop-2-enylbenzenesulfonamide (PubChem CID 100508195) has the molecular formula C16H14BrCl2NO2S and a molecular weight of 435.17 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2,5-dichloro-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2,5-dichloro-N-prop-2-enylbenzenesulfonamide
PubChem CID100508195
Molecular FormulaC16H14BrCl2NO2S
Molecular Weight435.17 g/mol
Exact Mass432.93
IUPAC NameN-(4-bromo-3-methylphenyl)-2,5-dichloro-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN(c1ccc(Br)c(C)c1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C16H14BrCl2NO2S/c1-3-8-20(13-5-6-14(17)11(2)9-13)23(21,22)16-10-12(18)4-7-15(16)19/h3-7,9-10H,1,8H2,2H3
InChIKeyNWNOBPOOVHXJPR-UHFFFAOYSA-N
XLogP5.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.17
LogP ≤ 55.45
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

2,5-dichloro-N-(2,5-dichlorophenyl)-N-prop-2-enylbenzenesulfonamide
CID 100507490
2-(4-chloro-N-(2,5-dichlorophenyl)sulfonyl-3-methylanilino)acetyl chloride
CID 50895573
2,5-dichloro-N-(2-methoxyphenyl)-N-prop-2-enylbenzenesulfonamide
CID 100507319
N-(4-bromophenyl)-2,5-dichloro-N-ethylbenzenesulfonamide
CID 100506692
ethyl 2-(4-chloro-N-(2,5-dichlorophenyl)sulfonyl-3-methylanilino)acetate
CID 50895540
N-(2-bromophenyl)-2,5-dichloro-N-ethylbenzenesulfonamide
CID 100507191
4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]-N-(3-methylbutyl)benzamide
CID 4262139
[(1R)-1-cyanoethyl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 2617618
ethyl 2-(3-chloro-N-(2,5-dichlorophenyl)sulfonyl-4-methylanilino)acetate
CID 100508031
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzoate
CID 46810520
N-(3-chloro-4-methylphenyl)-4-methylsulfanyl-N-prop-2-enylbenzenesulfonamide
CID 100517959
ethyl 2-chloro-5-[(2,5-dichlorophenyl)sulfonyl-ethylamino]benzoate
CID 100509655

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2,5-dichloro-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2,5-dichloro-N-prop-2-enylbenzenesulfonamide (CID 100508195) is N-(4-bromo-3-methylphenyl)-2,5-dichloro-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2,5-dichloro-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2,5-dichloro-N-prop-2-enylbenzenesulfonamide is C=CCN(c1ccc(Br)c(C)c1)S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2,5-dichloro-N-prop-2-enylbenzenesulfonamide?
The InChIKey is NWNOBPOOVHXJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrCl2NO2S/c1-3-8-20(13-5-6-14(17)11(2)9-13)23(21,22)16-10-12(18)4-7-15(16)19/h3-7,9-10H,1,8H2,2H3.
What are the key properties of N-(4-bromo-3-methylphenyl)-2,5-dichloro-N-prop-2-enylbenzenesulfonamide?
N-(4-bromo-3-methylphenyl)-2,5-dichloro-N-prop-2-enylbenzenesulfonamide has a molecular weight of 435.17 g/mol, XLogP of 5.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2,5-dichloro-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 100508195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).