4-fluoro-3-(1-methoxypropan-2-ylcarbamoyl)-5-methylbenzenesulfonyl chloride

C12H15ClFNO4S — CID 81478510

IUPAC4-fluoro-3-(1-methoxypropan-2-ylcarbamoyl)-5-methylbenzenesulfonyl chloride
SMILESCOCC(C)NC(=O)c1cc(S(=O)(=O)Cl)cc(C)c1F
InChIInChI=1S/C12H15ClFNO4S/c1-7-4-9(20(13,17)18)5-10(11(7)14)12(16)15-8(2)6-19-3/h4-5,8H,6H2,1-3H3,(H,15,16)
InChIKeyJPTNLTSAKURRMN-UHFFFAOYSA-N
MW323.77 g/mol
LogP1.83
Rot. Bonds5

About 4-fluoro-3-(1-methoxypropan-2-ylcarbamoyl)-5-methylbenzenesulfonyl chloride

4-fluoro-3-(1-methoxypropan-2-ylcarbamoyl)-5-methylbenzenesulfonyl chloride (PubChem CID 81478510) has the molecular formula C12H15ClFNO4S and a molecular weight of 323.77 g/mol. Its IUPAC name is 4-fluoro-3-(1-methoxypropan-2-ylcarbamoyl)-5-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name4-fluoro-3-(1-methoxypropan-2-ylcarbamoyl)-5-methylbenzenesulfonyl chloride
PubChem CID81478510
Molecular FormulaC12H15ClFNO4S
Molecular Weight323.77 g/mol
Exact Mass323.04
IUPAC Name4-fluoro-3-(1-methoxypropan-2-ylcarbamoyl)-5-methylbenzenesulfonyl chloride
SMILESCOCC(C)NC(=O)c1cc(S(=O)(=O)Cl)cc(C)c1F
InChIInChI=1S/C12H15ClFNO4S/c1-7-4-9(20(13,17)18)5-10(11(7)14)12(16)15-8(2)6-19-3/h4-5,8H,6H2,1-3H3,(H,15,16)
InChIKeyJPTNLTSAKURRMN-UHFFFAOYSA-N
XLogP1.83
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.77
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dimethyl-5-(pentan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368768
3-chloro-5-(1-methoxypropan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 65368353
4-fluoro-3-[(2-methoxy-2-methylpropyl)carbamoyl]-5-methylbenzenesulfonyl chloride
CID 104766624
2-fluoro-3-methyl-N-pentan-2-yl-5-sulfamoylbenzamide
CID 81478345
3-fluoro-4-(4-methoxybutan-2-ylcarbamoyl)benzenesulfonyl chloride
CID 64603638
2-fluoro-3-methyl-N-propan-2-yl-5-sulfamoylbenzamide
CID 81478779
5-[(4-fluorophenyl)sulfamoyl]-N-(1-methoxypropan-2-yl)-2-methylbenzamide
CID 18170796
4-fluoro-3-methyl-5-(pentylcarbamoyl)benzenesulfonyl chloride
CID 81478950
3-(2,2-dimethylbutylcarbamoyl)-4-fluoro-5-methylbenzenesulfonyl chloride
CID 103465557
2-methylpentyl 5-chlorosulfonyl-2-fluoro-3-methylbenzoate
CID 103286150
2-chloro-4,5-difluoro-N-(1-methoxypropan-2-yl)benzamide
CID 51072684
3-[ethyl(propan-2-yl)carbamoyl]-4-fluoro-5-methylbenzenesulfonyl chloride
CID 81479215

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(1-methoxypropan-2-ylcarbamoyl)-5-methylbenzenesulfonyl chloride?
The IUPAC name of 4-fluoro-3-(1-methoxypropan-2-ylcarbamoyl)-5-methylbenzenesulfonyl chloride (CID 81478510) is 4-fluoro-3-(1-methoxypropan-2-ylcarbamoyl)-5-methylbenzenesulfonyl chloride.
What is the SMILES notation for 4-fluoro-3-(1-methoxypropan-2-ylcarbamoyl)-5-methylbenzenesulfonyl chloride?
The canonical SMILES for 4-fluoro-3-(1-methoxypropan-2-ylcarbamoyl)-5-methylbenzenesulfonyl chloride is COCC(C)NC(=O)c1cc(S(=O)(=O)Cl)cc(C)c1F.
What is the InChIKey of 4-fluoro-3-(1-methoxypropan-2-ylcarbamoyl)-5-methylbenzenesulfonyl chloride?
The InChIKey is JPTNLTSAKURRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO4S/c1-7-4-9(20(13,17)18)5-10(11(7)14)12(16)15-8(2)6-19-3/h4-5,8H,6H2,1-3H3,(H,15,16).
What are the key properties of 4-fluoro-3-(1-methoxypropan-2-ylcarbamoyl)-5-methylbenzenesulfonyl chloride?
4-fluoro-3-(1-methoxypropan-2-ylcarbamoyl)-5-methylbenzenesulfonyl chloride has a molecular weight of 323.77 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(1-methoxypropan-2-ylcarbamoyl)-5-methylbenzenesulfonyl chloride is sourced from PubChem (CID 81478510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).