2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-3-fluorobenzenesulfonyl chloride

C12H12BrClFNO3S — CID 65372891

IUPAC2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-3-fluorobenzenesulfonyl chloride
SMILESCN(CC1CC1)C(=O)c1cc(F)c(Br)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H12BrClFNO3S/c1-16(6-7-2-3-7)12(17)8-4-9(15)11(13)10(5-8)20(14,18)19/h4-5,7H,2-3,6H2,1H3
InChIKeyHJGNLNCOWATUBJ-UHFFFAOYSA-N
MW384.65 g/mol
LogP3.00
Rot. Bonds4

About 2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-3-fluorobenzenesulfonyl chloride

2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-3-fluorobenzenesulfonyl chloride (PubChem CID 65372891) has the molecular formula C12H12BrClFNO3S and a molecular weight of 384.65 g/mol. Its IUPAC name is 2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-3-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-3-fluorobenzenesulfonyl chloride
PubChem CID65372891
Molecular FormulaC12H12BrClFNO3S
Molecular Weight384.65 g/mol
Exact Mass382.94
IUPAC Name2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-3-fluorobenzenesulfonyl chloride
SMILESCN(CC1CC1)C(=O)c1cc(F)c(Br)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C12H12BrClFNO3S/c1-16(6-7-2-3-7)12(17)8-4-9(15)11(13)10(5-8)20(14,18)19/h4-5,7H,2-3,6H2,1H3
InChIKeyHJGNLNCOWATUBJ-UHFFFAOYSA-N
XLogP3.00
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.65
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-4-fluorobenzenesulfonyl chloride
CID 65371740
N-(cyclopropylmethyl)-3-fluoro-4-methoxy-N-methyl-5-sulfamoylbenzamide
CID 65387046
2-[cyclobutylmethyl(methyl)carbamoyl]-4,5-difluorobenzenesulfonyl chloride
CID 62861182
2-bromo-5-[ethyl(2-methylpropyl)carbamoyl]-3-fluorobenzenesulfonyl chloride
CID 65372257
N-(cyclopentylmethyl)-3,5-difluoro-4-hydrazinyl-N-methylbenzamide
CID 63656584
2-bromo-5-[cyclobutylmethyl(methyl)carbamoyl]furan-3-sulfonyl chloride
CID 65398182
3,5-difluoro-N-methyl-4-(methylamino)-N-(oxan-4-ylmethyl)benzamide
CID 63707118
2-chloro-3-[cyclopropylmethyl(methyl)carbamoyl]-5,6-difluorobenzenesulfonyl chloride
CID 65370781
2-[cyclobutylmethyl(methyl)carbamoyl]-4-fluorobenzenesulfonyl chloride
CID 62861010
2-bromo-3-chloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 81295736
4-bromo-N-(cyclopropylmethyl)-3-fluoro-5-sulfamoylbenzamide
CID 65373308
oxan-4-yl 4-bromo-3-chlorosulfonyl-5-fluorobenzoate
CID 65375485

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-3-fluorobenzenesulfonyl chloride?
The IUPAC name of 2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-3-fluorobenzenesulfonyl chloride (CID 65372891) is 2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-3-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-3-fluorobenzenesulfonyl chloride?
The canonical SMILES for 2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-3-fluorobenzenesulfonyl chloride is CN(CC1CC1)C(=O)c1cc(F)c(Br)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-3-fluorobenzenesulfonyl chloride?
The InChIKey is HJGNLNCOWATUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClFNO3S/c1-16(6-7-2-3-7)12(17)8-4-9(15)11(13)10(5-8)20(14,18)19/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-3-fluorobenzenesulfonyl chloride?
2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-3-fluorobenzenesulfonyl chloride has a molecular weight of 384.65 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-3-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 65372891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).