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

C12H15BrClNO3S — CID 65370836

IUPAC2-bromo-5-[butyl(methyl)carbamoyl]benzenesulfonyl chloride
SMILESCCCCN(C)C(=O)c1ccc(Br)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H15BrClNO3S/c1-3-4-7-15(2)12(16)9-5-6-10(13)11(8-9)19(14,17)18/h5-6,8H,3-4,7H2,1-2H3
InChIKeyROIIDNQFZXBMSJ-UHFFFAOYSA-N
MW368.68 g/mol
LogP3.25
Rot. Bonds5

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

2-bromo-5-[butyl(methyl)carbamoyl]benzenesulfonyl chloride (PubChem CID 65370836) has the molecular formula C12H15BrClNO3S and a molecular weight of 368.68 g/mol. Its IUPAC name is 2-bromo-5-[butyl(methyl)carbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-5-[butyl(methyl)carbamoyl]benzenesulfonyl chloride
PubChem CID65370836
Molecular FormulaC12H15BrClNO3S
Molecular Weight368.68 g/mol
Exact Mass366.96
IUPAC Name2-bromo-5-[butyl(methyl)carbamoyl]benzenesulfonyl chloride
SMILESCCCCN(C)C(=O)c1ccc(Br)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H15BrClNO3S/c1-3-4-7-15(2)12(16)9-5-6-10(13)11(8-9)19(14,17)18/h5-6,8H,3-4,7H2,1-2H3
InChIKeyROIIDNQFZXBMSJ-UHFFFAOYSA-N
XLogP3.25
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.68
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-5-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
CID 65371307
5-[butyl(methyl)carbamoyl]-2-ethoxybenzenesulfonyl chloride
CID 65370070
2-bromo-5-[butyl(methyl)carbamoyl]-3-chlorobenzenesulfonyl chloride
CID 81295735
2-bromo-5-(diethylcarbamoyl)benzenesulfonyl chloride
CID 65369018
4-[butyl(methyl)carbamoyl]benzenesulfonyl chloride
CID 18071644
3-amino-4-bromo-N-methyl-N-pentylbenzamide
CID 61093599
N-butyl-4-ethoxy-N-methyl-3-sulfamoylbenzamide
CID 65373100
propyl 4-bromo-3-chlorosulfonylbenzoate
CID 65396719
N-butyl-4-[butyl(methyl)sulfamoyl]-N-methylbenzamide
CID 109061421
5-[ethyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 65372594
N-butyl-4-(diethylamino)-N-methylbenzamide
CID 78796145
5-[butyl(methyl)carbamoyl]-2,4-difluorobenzenesulfonyl chloride
CID 65371988

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[butyl(methyl)carbamoyl]benzenesulfonyl chloride?
The IUPAC name of 2-bromo-5-[butyl(methyl)carbamoyl]benzenesulfonyl chloride (CID 65370836) is 2-bromo-5-[butyl(methyl)carbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-5-[butyl(methyl)carbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 2-bromo-5-[butyl(methyl)carbamoyl]benzenesulfonyl chloride is CCCCN(C)C(=O)c1ccc(Br)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-bromo-5-[butyl(methyl)carbamoyl]benzenesulfonyl chloride?
The InChIKey is ROIIDNQFZXBMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO3S/c1-3-4-7-15(2)12(16)9-5-6-10(13)11(8-9)19(14,17)18/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 2-bromo-5-[butyl(methyl)carbamoyl]benzenesulfonyl chloride?
2-bromo-5-[butyl(methyl)carbamoyl]benzenesulfonyl chloride has a molecular weight of 368.68 g/mol, XLogP of 3.25, 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]benzenesulfonyl chloride is sourced from PubChem (CID 65370836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).