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

C13H14BrClFNO3S — CID 65396485

IUPAC5-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]-2-fluorobenzenesulfonyl chloride
SMILESCCN(CC1CC1)C(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C13H14BrClFNO3S/c1-2-17(7-8-3-4-8)13(18)10-5-9(14)6-11(12(10)16)21(15,19)20/h5-6,8H,2-4,7H2,1H3
InChIKeyWSPBBOFLVIRSPI-UHFFFAOYSA-N
MW398.68 g/mol
LogP3.39
Rot. Bonds5

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

5-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]-2-fluorobenzenesulfonyl chloride (PubChem CID 65396485) has the molecular formula C13H14BrClFNO3S and a molecular weight of 398.68 g/mol. Its IUPAC name is 5-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]-2-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]-2-fluorobenzenesulfonyl chloride
PubChem CID65396485
Molecular FormulaC13H14BrClFNO3S
Molecular Weight398.68 g/mol
Exact Mass396.96
IUPAC Name5-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]-2-fluorobenzenesulfonyl chloride
SMILESCCN(CC1CC1)C(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1F
InChIInChI=1S/C13H14BrClFNO3S/c1-2-17(7-8-3-4-8)13(18)10-5-9(14)6-11(12(10)16)21(15,19)20/h5-6,8H,2-4,7H2,1H3
InChIKeyWSPBBOFLVIRSPI-UHFFFAOYSA-N
XLogP3.39
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.68
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[cyclopropylmethyl(ethyl)carbamoyl]-4-fluorobenzenesulfonyl chloride
CID 63957017
5-bromo-N-(cyclopropylmethyl)-N-ethyl-2-methyl-3-sulfamoylbenzamide
CID 65388297
5-[cyclopropylmethyl(ethyl)carbamoyl]-2,4-dimethylbenzenesulfonyl chloride
CID 65397254
5-bromo-2-chloro-3-(diethylcarbamoyl)benzenesulfonyl chloride
CID 65368879
4-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]benzenesulfonyl chloride
CID 65397831
N-(cyclopropylmethyl)-N-ethyl-3,4,5-trifluorobenzamide
CID 63954344
cyclopentyl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate
CID 65398488
3-[ethyl(2-methoxyethyl)carbamoyl]-2,5-difluorobenzenesulfonyl chloride
CID 65370803
oxan-4-yl 5-bromo-3-chlorosulfonyl-2-fluorobenzoate
CID 65376066
2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-4-fluorobenzenesulfonyl chloride
CID 65371740
5-bromo-3-[cyclopropyl(propyl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 65370705
3-[cyclopropylmethyl(ethyl)carbamoyl]-5-methylbenzenesulfonyl chloride
CID 65395912

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]-2-fluorobenzenesulfonyl chloride?
The IUPAC name of 5-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]-2-fluorobenzenesulfonyl chloride (CID 65396485) is 5-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]-2-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]-2-fluorobenzenesulfonyl chloride?
The canonical SMILES for 5-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]-2-fluorobenzenesulfonyl chloride is CCN(CC1CC1)C(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1F.
What is the InChIKey of 5-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]-2-fluorobenzenesulfonyl chloride?
The InChIKey is WSPBBOFLVIRSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClFNO3S/c1-2-17(7-8-3-4-8)13(18)10-5-9(14)6-11(12(10)16)21(15,19)20/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 5-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]-2-fluorobenzenesulfonyl chloride?
5-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]-2-fluorobenzenesulfonyl chloride has a molecular weight of 398.68 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[cyclopropylmethyl(ethyl)carbamoyl]-2-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 65396485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).