4-fluoro-3-methyl-5-(pentylcarbamoyl)benzenesulfonyl chloride

C13H17ClFNO3S — CID 81478950

IUPAC4-fluoro-3-methyl-5-(pentylcarbamoyl)benzenesulfonyl chloride
SMILESCCCCCNC(=O)c1cc(S(=O)(=O)Cl)cc(C)c1F
InChIInChI=1S/C13H17ClFNO3S/c1-3-4-5-6-16-13(17)11-8-10(20(14,18)19)7-9(2)12(11)15/h7-8H,3-6H2,1-2H3,(H,16,17)
InChIKeyJTTXZGHYOIYAHM-UHFFFAOYSA-N
MW321.80 g/mol
LogP2.98
Rot. Bonds6

About 4-fluoro-3-methyl-5-(pentylcarbamoyl)benzenesulfonyl chloride

4-fluoro-3-methyl-5-(pentylcarbamoyl)benzenesulfonyl chloride (PubChem CID 81478950) has the molecular formula C13H17ClFNO3S and a molecular weight of 321.80 g/mol. Its IUPAC name is 4-fluoro-3-methyl-5-(pentylcarbamoyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name4-fluoro-3-methyl-5-(pentylcarbamoyl)benzenesulfonyl chloride
PubChem CID81478950
Molecular FormulaC13H17ClFNO3S
Molecular Weight321.80 g/mol
Exact Mass321.06
IUPAC Name4-fluoro-3-methyl-5-(pentylcarbamoyl)benzenesulfonyl chloride
SMILESCCCCCNC(=O)c1cc(S(=O)(=O)Cl)cc(C)c1F
InChIInChI=1S/C13H17ClFNO3S/c1-3-4-5-6-16-13(17)11-8-10(20(14,18)19)7-9(2)12(11)15/h7-8H,3-6H2,1-2H3,(H,16,17)
InChIKeyJTTXZGHYOIYAHM-UHFFFAOYSA-N
XLogP2.98
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-fluoro-3-methyl-N-pentylbenzamide
CID 103295782
3-(2,2-dimethylbutylcarbamoyl)-4-fluoro-5-methylbenzenesulfonyl chloride
CID 103465557
4-fluoro-3-[(2-methoxy-2-methylpropyl)carbamoyl]-5-methylbenzenesulfonyl chloride
CID 104766624
N-decyl-2-fluoro-3-methylbenzamide
CID 81479719
3-(hexylcarbamoyl)-4-methoxybenzenesulfonyl chloride
CID 65398804
3-[ethyl(propan-2-yl)carbamoyl]-4-fluoro-5-methylbenzenesulfonyl chloride
CID 81479215
2-bromo-5-fluoro-3-(pentylcarbamoyl)benzenesulfonyl chloride
CID 65368998
4-fluoro-3-(1-methoxypropan-2-ylcarbamoyl)-5-methylbenzenesulfonyl chloride
CID 81478510
4-(nonylcarbamoyl)benzenesulfonyl chloride
CID 110823481
5-(pentylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride
CID 65367021
2,3-difluoro-N-pentylbenzamide
CID 62649821
3-(2,2-dimethylbutylcarbamoyl)-4,5-difluorobenzenesulfonyl chloride
CID 103465632

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-5-(pentylcarbamoyl)benzenesulfonyl chloride?
The IUPAC name of 4-fluoro-3-methyl-5-(pentylcarbamoyl)benzenesulfonyl chloride (CID 81478950) is 4-fluoro-3-methyl-5-(pentylcarbamoyl)benzenesulfonyl chloride.
What is the SMILES notation for 4-fluoro-3-methyl-5-(pentylcarbamoyl)benzenesulfonyl chloride?
The canonical SMILES for 4-fluoro-3-methyl-5-(pentylcarbamoyl)benzenesulfonyl chloride is CCCCCNC(=O)c1cc(S(=O)(=O)Cl)cc(C)c1F.
What is the InChIKey of 4-fluoro-3-methyl-5-(pentylcarbamoyl)benzenesulfonyl chloride?
The InChIKey is JTTXZGHYOIYAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO3S/c1-3-4-5-6-16-13(17)11-8-10(20(14,18)19)7-9(2)12(11)15/h7-8H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 4-fluoro-3-methyl-5-(pentylcarbamoyl)benzenesulfonyl chloride?
4-fluoro-3-methyl-5-(pentylcarbamoyl)benzenesulfonyl chloride has a molecular weight of 321.80 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-5-(pentylcarbamoyl)benzenesulfonyl chloride is sourced from PubChem (CID 81478950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).