4-bromo-N-[1-(4-chlorophenyl)propyl]-2-nitrobenzenesulfonamide

C15H14BrClN2O4S — CID 167874755

IUPAC4-bromo-N-[1-(4-chlorophenyl)propyl]-2-nitrobenzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C15H14BrClN2O4S/c1-2-13(10-3-6-12(17)7-4-10)18-24(22,23)15-8-5-11(16)9-14(15)19(20)21/h3-9,13,18H,2H2,1H3
InChIKeyCMAWAZXDIXJDKE-UHFFFAOYSA-N
MW433.71 g/mol
LogP4.44
Rot. Bonds6

About 4-bromo-N-[1-(4-chlorophenyl)propyl]-2-nitrobenzenesulfonamide

4-bromo-N-[1-(4-chlorophenyl)propyl]-2-nitrobenzenesulfonamide (PubChem CID 167874755) has the molecular formula C15H14BrClN2O4S and a molecular weight of 433.71 g/mol. Its IUPAC name is 4-bromo-N-[1-(4-chlorophenyl)propyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[1-(4-chlorophenyl)propyl]-2-nitrobenzenesulfonamide
PubChem CID167874755
Molecular FormulaC15H14BrClN2O4S
Molecular Weight433.71 g/mol
Exact Mass431.95
IUPAC Name4-bromo-N-[1-(4-chlorophenyl)propyl]-2-nitrobenzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C15H14BrClN2O4S/c1-2-13(10-3-6-12(17)7-4-10)18-24(22,23)15-8-5-11(16)9-14(15)19(20)21/h3-9,13,18H,2H2,1H3
InChIKeyCMAWAZXDIXJDKE-UHFFFAOYSA-N
XLogP4.44
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.71
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[1-(4-chlorophenyl)propyl]benzenesulfonamide
CID 17191083
N-butan-2-yl-4-chloro-2-nitrobenzenesulfonamide
CID 42949762
N-[1-(4-bromophenyl)propyl]-4-chloro-2-nitroaniline
CID 43218013
N-[(1R)-1-(4-methoxyphenyl)propyl]-2-nitrobenzenesulfonamide
CID 28635365
N-(1-aminobutan-2-yl)-4-chloro-2-nitrobenzenesulfonamide
CID 65193944
4-chloro-N-[1-(4-fluorophenyl)propyl]benzenesulfonamide
CID 66978869
N-[1-(4-chlorophenyl)propyl]-2-fluorobenzenesulfonamide
CID 60709307
4-chloro-N-[(1S)-1-(4-methoxyphenyl)propyl]benzenesulfonamide
CID 40753625
5-bromo-N-[1-(3,4-dimethoxyphenyl)propyl]-2-methoxybenzenesulfonamide
CID 133199778
5-bromo-2-methyl-N-(1-phenylpropyl)benzenesulfonamide
CID 63421088
4-bromo-2-nitro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716331
4-chloro-N-(4-hydroxy-3-methylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 115754829

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(4-chlorophenyl)propyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 4-bromo-N-[1-(4-chlorophenyl)propyl]-2-nitrobenzenesulfonamide (CID 167874755) is 4-bromo-N-[1-(4-chlorophenyl)propyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[1-(4-chlorophenyl)propyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[1-(4-chlorophenyl)propyl]-2-nitrobenzenesulfonamide is CCC(NS(=O)(=O)c1ccc(Br)cc1[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of 4-bromo-N-[1-(4-chlorophenyl)propyl]-2-nitrobenzenesulfonamide?
The InChIKey is CMAWAZXDIXJDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClN2O4S/c1-2-13(10-3-6-12(17)7-4-10)18-24(22,23)15-8-5-11(16)9-14(15)19(20)21/h3-9,13,18H,2H2,1H3.
What are the key properties of 4-bromo-N-[1-(4-chlorophenyl)propyl]-2-nitrobenzenesulfonamide?
4-bromo-N-[1-(4-chlorophenyl)propyl]-2-nitrobenzenesulfonamide has a molecular weight of 433.71 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(4-chlorophenyl)propyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 167874755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).