2-bromo-5-[butyl(methyl)carbamoyl]-3-chlorobenzenesulfonyl chloride

C12H14BrCl2NO3S — CID 81295735

IUPAC2-bromo-5-[butyl(methyl)carbamoyl]-3-chlorobenzenesulfonyl chloride
SMILESCCCCN(C)C(=O)c1cc(Cl)c(Br)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H14BrCl2NO3S/c1-3-4-5-16(2)12(17)8-6-9(14)11(13)10(7-8)20(15,18)19/h6-7H,3-5H2,1-2H3
InChIKeyPYKSNYGGAGPPOO-UHFFFAOYSA-N
MW403.13 g/mol
LogP3.90
Rot. Bonds5

About 2-bromo-5-[butyl(methyl)carbamoyl]-3-chlorobenzenesulfonyl chloride

2-bromo-5-[butyl(methyl)carbamoyl]-3-chlorobenzenesulfonyl chloride (PubChem CID 81295735) has the molecular formula C12H14BrCl2NO3S and a molecular weight of 403.13 g/mol. Its IUPAC name is 2-bromo-5-[butyl(methyl)carbamoyl]-3-chlorobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-5-[butyl(methyl)carbamoyl]-3-chlorobenzenesulfonyl chloride
PubChem CID81295735
Molecular FormulaC12H14BrCl2NO3S
Molecular Weight403.13 g/mol
Exact Mass400.93
IUPAC Name2-bromo-5-[butyl(methyl)carbamoyl]-3-chlorobenzenesulfonyl chloride
SMILESCCCCN(C)C(=O)c1cc(Cl)c(Br)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H14BrCl2NO3S/c1-3-4-5-16(2)12(17)8-6-9(14)11(13)10(7-8)20(15,18)19/h6-7H,3-5H2,1-2H3
InChIKeyPYKSNYGGAGPPOO-UHFFFAOYSA-N
XLogP3.90
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.13
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-[butyl(methyl)carbamoyl]benzenesulfonyl chloride
CID 65370836
2-bromo-3-chloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 81295736
3-bromo-N-butyl-5-chloro-N-methylbenzamide
CID 110415930
2-methyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
CID 65371307
5-[butyl(methyl)carbamoyl]-2-ethoxybenzenesulfonyl chloride
CID 65370070
3-chloro-5-[3-methoxypropyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 65396460
4-[butyl(methyl)carbamoyl]benzenesulfonyl chloride
CID 18071644
N-butyl-5-chloro-N-methyl-6-oxo-1H-pyridine-3-carboxamide
CID 47293478
3-chloro-N,4-dimethyl-N-propyl-5-sulfamoylbenzamide
CID 65387181
5-[butyl(methyl)carbamoyl]-2,4-difluorobenzenesulfonyl chloride
CID 65371988
3-fluoro-2-methoxy-5-[methyl(propyl)carbamoyl]benzenesulfonyl chloride
CID 65371862
4-bromo-3-chloro-N,N-dimethyl-5-sulfamoylbenzamide
CID 81291381

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[butyl(methyl)carbamoyl]-3-chlorobenzenesulfonyl chloride?
The IUPAC name of 2-bromo-5-[butyl(methyl)carbamoyl]-3-chlorobenzenesulfonyl chloride (CID 81295735) is 2-bromo-5-[butyl(methyl)carbamoyl]-3-chlorobenzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-5-[butyl(methyl)carbamoyl]-3-chlorobenzenesulfonyl chloride?
The canonical SMILES for 2-bromo-5-[butyl(methyl)carbamoyl]-3-chlorobenzenesulfonyl chloride is CCCCN(C)C(=O)c1cc(Cl)c(Br)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-bromo-5-[butyl(methyl)carbamoyl]-3-chlorobenzenesulfonyl chloride?
The InChIKey is PYKSNYGGAGPPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrCl2NO3S/c1-3-4-5-16(2)12(17)8-6-9(14)11(13)10(7-8)20(15,18)19/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-bromo-5-[butyl(methyl)carbamoyl]-3-chlorobenzenesulfonyl chloride?
2-bromo-5-[butyl(methyl)carbamoyl]-3-chlorobenzenesulfonyl chloride has a molecular weight of 403.13 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[butyl(methyl)carbamoyl]-3-chlorobenzenesulfonyl chloride is sourced from PubChem (CID 81295735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).