N-benzyl-N-(3-bromophenyl)-4-chlorobenzenesulfonamide

C19H15BrClNO2S — CID 46021781

IUPACN-benzyl-N-(3-bromophenyl)-4-chlorobenzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C19H15BrClNO2S/c20-16-7-4-8-18(13-16)22(14-15-5-2-1-3-6-15)25(23,24)19-11-9-17(21)10-12-19/h1-13H,14H2
InChIKeyMGUPWOHSDRCMOD-UHFFFAOYSA-N
MW436.76 g/mol
LogP5.50
Rot. Bonds5

About N-benzyl-N-(3-bromophenyl)-4-chlorobenzenesulfonamide

N-benzyl-N-(3-bromophenyl)-4-chlorobenzenesulfonamide (PubChem CID 46021781) has the molecular formula C19H15BrClNO2S and a molecular weight of 436.76 g/mol. Its IUPAC name is N-benzyl-N-(3-bromophenyl)-4-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-(3-bromophenyl)-4-chlorobenzenesulfonamide
PubChem CID46021781
Molecular FormulaC19H15BrClNO2S
Molecular Weight436.76 g/mol
Exact Mass434.97
IUPAC NameN-benzyl-N-(3-bromophenyl)-4-chlorobenzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C19H15BrClNO2S/c20-16-7-4-8-18(13-16)22(14-15-5-2-1-3-6-15)25(23,24)19-11-9-17(21)10-12-19/h1-13H,14H2
InChIKeyMGUPWOHSDRCMOD-UHFFFAOYSA-N
XLogP5.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.76
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-4-chloro-N-(3-methoxyphenyl)benzenesulfonamide
CID 46021774
N-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)benzenesulfonamide
CID 46152488
N-benzyl-4-chloro-N-(3,4-dimethoxyphenyl)benzenesulfonamide
CID 46021764
4-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N,N-diphenylbenzamide
CID 102095863
N-benzyl-4-fluoro-N-(3-fluorophenyl)benzenesulfonamide
CID 46021763
N-[(4-chlorophenyl)methyl]-3-fluoro-N-phenylbenzenesulfonamide
CID 42841931
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177595
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132755977
2-[N-(benzenesulfonyl)-3-bromoanilino]acetate
CID 7308169
(2S)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125108796
(2R)-2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100699978
2-[(3-bromophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211419

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(3-bromophenyl)-4-chlorobenzenesulfonamide?
The IUPAC name of N-benzyl-N-(3-bromophenyl)-4-chlorobenzenesulfonamide (CID 46021781) is N-benzyl-N-(3-bromophenyl)-4-chlorobenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-(3-bromophenyl)-4-chlorobenzenesulfonamide?
The canonical SMILES for N-benzyl-N-(3-bromophenyl)-4-chlorobenzenesulfonamide is O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1)c1cccc(Br)c1.
What is the InChIKey of N-benzyl-N-(3-bromophenyl)-4-chlorobenzenesulfonamide?
The InChIKey is MGUPWOHSDRCMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClNO2S/c20-16-7-4-8-18(13-16)22(14-15-5-2-1-3-6-15)25(23,24)19-11-9-17(21)10-12-19/h1-13H,14H2.
What are the key properties of N-benzyl-N-(3-bromophenyl)-4-chlorobenzenesulfonamide?
N-benzyl-N-(3-bromophenyl)-4-chlorobenzenesulfonamide has a molecular weight of 436.76 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(3-bromophenyl)-4-chlorobenzenesulfonamide is sourced from PubChem (CID 46021781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).