5-bromo-3-(butylcarbamoyl)-2-chlorobenzenesulfonyl chloride

C11H12BrCl2NO3S — CID 65367692

IUPAC5-bromo-3-(butylcarbamoyl)-2-chlorobenzenesulfonyl chloride
SMILESCCCCNC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C11H12BrCl2NO3S/c1-2-3-4-15-11(16)8-5-7(12)6-9(10(8)13)19(14,17)18/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyRNKPRFUUPWTLIX-UHFFFAOYSA-N
MW389.10 g/mol
LogP3.56
Rot. Bonds5

About 5-bromo-3-(butylcarbamoyl)-2-chlorobenzenesulfonyl chloride

5-bromo-3-(butylcarbamoyl)-2-chlorobenzenesulfonyl chloride (PubChem CID 65367692) has the molecular formula C11H12BrCl2NO3S and a molecular weight of 389.10 g/mol. Its IUPAC name is 5-bromo-3-(butylcarbamoyl)-2-chlorobenzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-3-(butylcarbamoyl)-2-chlorobenzenesulfonyl chloride
PubChem CID65367692
Molecular FormulaC11H12BrCl2NO3S
Molecular Weight389.10 g/mol
Exact Mass386.91
IUPAC Name5-bromo-3-(butylcarbamoyl)-2-chlorobenzenesulfonyl chloride
SMILESCCCCNC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1Cl
InChIInChI=1S/C11H12BrCl2NO3S/c1-2-3-4-15-11(16)8-5-7(12)6-9(10(8)13)19(14,17)18/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyRNKPRFUUPWTLIX-UHFFFAOYSA-N
XLogP3.56
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.10
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-chloro-3-(2,2,2-trifluoroethylcarbamoyl)benzenesulfonyl chloride
CID 65370282
5-bromo-2-chloro-3-(diethylcarbamoyl)benzenesulfonyl chloride
CID 65368879
2-bromo-4-chloro-5-(hexylcarbamoyl)benzenesulfonyl chloride
CID 65397654
2-bromo-5-fluoro-3-(pentylcarbamoyl)benzenesulfonyl chloride
CID 65368998
5-bromo-3-(2-methoxyethylcarbamoyl)-2-methylbenzenesulfonyl chloride
CID 65368654
5-bromo-2-chloro-3-[cyclopropyl(propyl)carbamoyl]benzenesulfonyl chloride
CID 65372431
4,6-dibromo-1-N,3-N-dibutylbenzene-1,3-dicarboxamide
CID 57338151
3-(butylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride
CID 65368086
5-bromo-2-chloro-3-(1-cyclopropylethylcarbamoyl)benzenesulfonyl chloride
CID 65372670
N-butyl-2-chloro-5-nitro-3-sulfamoylbenzamide
CID 65374407
5-bromo-2-chloro-N-(2-propan-2-yloxyethyl)-3-sulfamoylbenzamide
CID 104766693
5-bromo-2-methyl-N-propyl-3-sulfamoylbenzamide
CID 65375922

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(butylcarbamoyl)-2-chlorobenzenesulfonyl chloride?
The IUPAC name of 5-bromo-3-(butylcarbamoyl)-2-chlorobenzenesulfonyl chloride (CID 65367692) is 5-bromo-3-(butylcarbamoyl)-2-chlorobenzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-3-(butylcarbamoyl)-2-chlorobenzenesulfonyl chloride?
The canonical SMILES for 5-bromo-3-(butylcarbamoyl)-2-chlorobenzenesulfonyl chloride is CCCCNC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1Cl.
What is the InChIKey of 5-bromo-3-(butylcarbamoyl)-2-chlorobenzenesulfonyl chloride?
The InChIKey is RNKPRFUUPWTLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrCl2NO3S/c1-2-3-4-15-11(16)8-5-7(12)6-9(10(8)13)19(14,17)18/h5-6H,2-4H2,1H3,(H,15,16).
What are the key properties of 5-bromo-3-(butylcarbamoyl)-2-chlorobenzenesulfonyl chloride?
5-bromo-3-(butylcarbamoyl)-2-chlorobenzenesulfonyl chloride has a molecular weight of 389.10 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(butylcarbamoyl)-2-chlorobenzenesulfonyl chloride is sourced from PubChem (CID 65367692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).