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

C13H16BrClFNO3S — CID 65372257

IUPAC2-bromo-5-[ethyl(2-methylpropyl)carbamoyl]-3-fluorobenzenesulfonyl chloride
SMILESCCN(CC(C)C)C(=O)c1cc(F)c(Br)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H16BrClFNO3S/c1-4-17(7-8(2)3)13(18)9-5-10(16)12(14)11(6-9)21(15,19)20/h5-6,8H,4,7H2,1-3H3
InChIKeyBLXMVAQXBJSBSU-UHFFFAOYSA-N
MW400.70 g/mol
LogP3.63
Rot. Bonds5

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

2-bromo-5-[ethyl(2-methylpropyl)carbamoyl]-3-fluorobenzenesulfonyl chloride (PubChem CID 65372257) has the molecular formula C13H16BrClFNO3S and a molecular weight of 400.70 g/mol. Its IUPAC name is 2-bromo-5-[ethyl(2-methylpropyl)carbamoyl]-3-fluorobenzenesulfonyl chloride.

Molecular Properties

Compound Name2-bromo-5-[ethyl(2-methylpropyl)carbamoyl]-3-fluorobenzenesulfonyl chloride
PubChem CID65372257
Molecular FormulaC13H16BrClFNO3S
Molecular Weight400.70 g/mol
Exact Mass398.97
IUPAC Name2-bromo-5-[ethyl(2-methylpropyl)carbamoyl]-3-fluorobenzenesulfonyl chloride
SMILESCCN(CC(C)C)C(=O)c1cc(F)c(Br)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H16BrClFNO3S/c1-4-17(7-8(2)3)13(18)9-5-10(16)12(14)11(6-9)21(15,19)20/h5-6,8H,4,7H2,1-3H3
InChIKeyBLXMVAQXBJSBSU-UHFFFAOYSA-N
XLogP3.63
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.70
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-[ethyl(2-methylpropyl)carbamoyl]-4-fluorobenzenesulfonyl chloride
CID 65371490
2-ethyl-5-[ethyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 65372640
2-bromo-5-(diethylcarbamoyl)benzenesulfonyl chloride
CID 65369018
2-bromo-3-chloro-5-[methyl(2-methylpropyl)carbamoyl]benzenesulfonyl chloride
CID 81295736
2-bromo-5-[cyclopropylmethyl(methyl)carbamoyl]-3-fluorobenzenesulfonyl chloride
CID 65372891
4-bromo-N-ethyl-2-fluoro-N-(2-methylpropyl)-5-sulfamoylbenzamide
CID 65388148
3-fluoro-2-methyl-5-[propan-2-yl(propyl)carbamoyl]benzenesulfonyl chloride
CID 65372237
4-bromo-N-butan-2-yl-3-fluoro-N-methyl-5-sulfamoylbenzamide
CID 65386993
N-ethyl-3-fluoro-N-(2-methylpropyl)-4-nitrobenzamide
CID 62680393
N,N-diethyl-4-(ethylamino)-3,5-difluorobenzamide
CID 55160588
4-amino-3,5-difluoro-N,N-bis(2-methylpropyl)benzamide
CID 63185021
5-[ethyl(propan-2-yl)carbamoyl]-2-fluoro-3-methylbenzenesulfonyl chloride
CID 65371075

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[ethyl(2-methylpropyl)carbamoyl]-3-fluorobenzenesulfonyl chloride?
The IUPAC name of 2-bromo-5-[ethyl(2-methylpropyl)carbamoyl]-3-fluorobenzenesulfonyl chloride (CID 65372257) is 2-bromo-5-[ethyl(2-methylpropyl)carbamoyl]-3-fluorobenzenesulfonyl chloride.
What is the SMILES notation for 2-bromo-5-[ethyl(2-methylpropyl)carbamoyl]-3-fluorobenzenesulfonyl chloride?
The canonical SMILES for 2-bromo-5-[ethyl(2-methylpropyl)carbamoyl]-3-fluorobenzenesulfonyl chloride is CCN(CC(C)C)C(=O)c1cc(F)c(Br)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 2-bromo-5-[ethyl(2-methylpropyl)carbamoyl]-3-fluorobenzenesulfonyl chloride?
The InChIKey is BLXMVAQXBJSBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClFNO3S/c1-4-17(7-8(2)3)13(18)9-5-10(16)12(14)11(6-9)21(15,19)20/h5-6,8H,4,7H2,1-3H3.
What are the key properties of 2-bromo-5-[ethyl(2-methylpropyl)carbamoyl]-3-fluorobenzenesulfonyl chloride?
2-bromo-5-[ethyl(2-methylpropyl)carbamoyl]-3-fluorobenzenesulfonyl chloride has a molecular weight of 400.70 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[ethyl(2-methylpropyl)carbamoyl]-3-fluorobenzenesulfonyl chloride is sourced from PubChem (CID 65372257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).