2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-4-fluorobenzenesulfonyl chloride

C12H12BrClFNO3S — CID 65371740

IUPAC2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-4-fluorobenzenesulfonyl chloride
SMILESCN(CC1CC1)C(=O)c1cc(S(=O)(=O)Cl)c(Br)cc1F
InChIInChI=1S/C12H12BrClFNO3S/c1-16(6-7-2-3-7)12(17)8-4-11(20(14,18)19)9(13)5-10(8)15/h4-5,7H,2-3,6H2,1H3
InChIKeyPLDAZBSQDDZGIM-UHFFFAOYSA-N
MW384.65 g/mol
LogP3.00
Rot. Bonds4

About 2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-4-fluorobenzenesulfonyl chloride

2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-4-fluorobenzenesulfonyl chloride (PubChem CID 65371740) has the molecular formula C12H12BrClFNO3S and a molecular weight of 384.65 g/mol. Its IUPAC name is 2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-4-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-4-fluorobenzenesulfonyl chloride
PubChem CID65371740
Molecular FormulaC12H12BrClFNO3S
Molecular Weight384.65 g/mol
Exact Mass382.94
IUPAC Name2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-4-fluorobenzenesulfonyl chloride
SMILESCN(CC1CC1)C(=O)c1cc(S(=O)(=O)Cl)c(Br)cc1F
InChIInChI=1S/C12H12BrClFNO3S/c1-16(6-7-2-3-7)12(17)8-4-11(20(14,18)19)9(13)5-10(8)15/h4-5,7H,2-3,6H2,1H3
InChIKeyPLDAZBSQDDZGIM-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]-3-fluorobenzenesulfonyl chloride
CID 65372891
2-[cyclobutylmethyl(methyl)carbamoyl]-4,5-difluorobenzenesulfonyl chloride
CID 62861182
2-bromo-5-(cyclopropylmethylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65370657
2,4-difluoro-5-[methyl-[(2-methylcyclopropyl)methyl]carbamoyl]benzenesulfonyl chloride
CID 65398593
2-[cyclobutylmethyl(methyl)carbamoyl]-4-fluorobenzenesulfonyl chloride
CID 62861010
2-chloro-3-[cyclopropylmethyl(methyl)carbamoyl]-5,6-difluorobenzenesulfonyl chloride
CID 65370781
2-bromo-5-[ethyl(2-methylpropyl)carbamoyl]-4-fluorobenzenesulfonyl chloride
CID 65371490
N-(cyclopropylmethyl)-2,4-difluoro-N-methylbenzamide
CID 94158144
2-bromo-5-[cyclobutylmethyl(methyl)carbamoyl]furan-3-sulfonyl chloride
CID 65398182
methyl 4-bromo-5-chlorosulfonyl-2-fluorobenzoate
CID 43436763
2,4-difluoro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 65371674
2-bromo-5-(cyclopentylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65367755

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-4-fluorobenzenesulfonyl chloride?
The IUPAC name of 2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-4-fluorobenzenesulfonyl chloride (CID 65371740) is 2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-4-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-4-fluorobenzenesulfonyl chloride?
The canonical SMILES for 2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-4-fluorobenzenesulfonyl chloride is CN(CC1CC1)C(=O)c1cc(S(=O)(=O)Cl)c(Br)cc1F.
What is the InChIKey of 2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-4-fluorobenzenesulfonyl chloride?
The InChIKey is PLDAZBSQDDZGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClFNO3S/c1-16(6-7-2-3-7)12(17)8-4-11(20(14,18)19)9(13)5-10(8)15/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-4-fluorobenzenesulfonyl chloride?
2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-4-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]-4-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 65371740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).