5-[ethyl(propan-2-yl)carbamoyl]-2-fluoro-3-methylbenzenesulfonyl chloride

C13H17ClFNO3S — CID 65371075

IUPAC5-[ethyl(propan-2-yl)carbamoyl]-2-fluoro-3-methylbenzenesulfonyl chloride
SMILESCCN(C(=O)c1cc(C)c(F)c(S(=O)(=O)Cl)c1)C(C)C
InChIInChI=1S/C13H17ClFNO3S/c1-5-16(8(2)3)13(17)10-6-9(4)12(15)11(7-10)20(14,18)19/h6-8H,5H2,1-4H3
InChIKeyPIVCBSQHKDFGLP-UHFFFAOYSA-N
MW321.80 g/mol
LogP2.93
Rot. Bonds4

About 5-[ethyl(propan-2-yl)carbamoyl]-2-fluoro-3-methylbenzenesulfonyl chloride

5-[ethyl(propan-2-yl)carbamoyl]-2-fluoro-3-methylbenzenesulfonyl chloride (PubChem CID 65371075) has the molecular formula C13H17ClFNO3S and a molecular weight of 321.80 g/mol. Its IUPAC name is 5-[ethyl(propan-2-yl)carbamoyl]-2-fluoro-3-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name5-[ethyl(propan-2-yl)carbamoyl]-2-fluoro-3-methylbenzenesulfonyl chloride
PubChem CID65371075
Molecular FormulaC13H17ClFNO3S
Molecular Weight321.80 g/mol
Exact Mass321.06
IUPAC Name5-[ethyl(propan-2-yl)carbamoyl]-2-fluoro-3-methylbenzenesulfonyl chloride
SMILESCCN(C(=O)c1cc(C)c(F)c(S(=O)(=O)Cl)c1)C(C)C
InChIInChI=1S/C13H17ClFNO3S/c1-5-16(8(2)3)13(17)10-6-9(4)12(15)11(7-10)20(14,18)19/h6-8H,5H2,1-4H3
InChIKeyPIVCBSQHKDFGLP-UHFFFAOYSA-N
XLogP2.93
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-[ethyl(propan-2-yl)carbamoyl]-2-fluoro-3-methylbenzenesulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[ethyl(propan-2-yl)carbamoyl]-4-fluoro-5-methylbenzenesulfonyl chloride
CID 81479215
3-fluoro-2-methyl-5-[propan-2-yl(propyl)carbamoyl]benzenesulfonyl chloride
CID 65372237
2-fluoro-3-methyl-5-(3-methylpentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65370425
5-[ethyl(propan-2-yl)carbamoyl]-2-(methoxymethyl)benzenesulfonyl chloride
CID 65370308
3-chloro-N-ethyl-4-methyl-N-propan-2-yl-5-sulfamoylbenzamide
CID 65388313
5-chloro-3-[ethyl(propan-2-yl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 82891061
3-[butan-2-yl(ethyl)carbamoyl]-5-chloro-2-fluorobenzenesulfonyl chloride
CID 65372645
3-bromo-N-ethyl-5-methyl-N-propan-2-ylbenzamide
CID 104851891
2-fluoro-3-methyl-5-[methyl(oxolan-3-yl)carbamoyl]benzenesulfonyl chloride
CID 82749001
2,4,5-trichloro-3-[ethyl(propan-2-yl)carbamoyl]benzenesulfonyl chloride
CID 65372415
2-bromo-5-[ethyl(2-methylpropyl)carbamoyl]-3-fluorobenzenesulfonyl chloride
CID 65372257
5-[butan-2-yl(ethyl)carbamoyl]-2,4-difluorobenzenesulfonyl chloride
CID 65370918

Frequently Asked Questions

What is the IUPAC name of 5-[ethyl(propan-2-yl)carbamoyl]-2-fluoro-3-methylbenzenesulfonyl chloride?
The IUPAC name of 5-[ethyl(propan-2-yl)carbamoyl]-2-fluoro-3-methylbenzenesulfonyl chloride (CID 65371075) is 5-[ethyl(propan-2-yl)carbamoyl]-2-fluoro-3-methylbenzenesulfonyl chloride.
What is the SMILES notation for 5-[ethyl(propan-2-yl)carbamoyl]-2-fluoro-3-methylbenzenesulfonyl chloride?
The canonical SMILES for 5-[ethyl(propan-2-yl)carbamoyl]-2-fluoro-3-methylbenzenesulfonyl chloride is CCN(C(=O)c1cc(C)c(F)c(S(=O)(=O)Cl)c1)C(C)C.
What is the InChIKey of 5-[ethyl(propan-2-yl)carbamoyl]-2-fluoro-3-methylbenzenesulfonyl chloride?
The InChIKey is PIVCBSQHKDFGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO3S/c1-5-16(8(2)3)13(17)10-6-9(4)12(15)11(7-10)20(14,18)19/h6-8H,5H2,1-4H3.
What are the key properties of 5-[ethyl(propan-2-yl)carbamoyl]-2-fluoro-3-methylbenzenesulfonyl chloride?
5-[ethyl(propan-2-yl)carbamoyl]-2-fluoro-3-methylbenzenesulfonyl chloride has a molecular weight of 321.80 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl(propan-2-yl)carbamoyl]-2-fluoro-3-methylbenzenesulfonyl chloride is sourced from PubChem (CID 65371075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).