4-fluoro-2-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride

C13H17ClFNO3S — CID 60875056

IUPAC4-fluoro-2-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
SMILESCCCCCN(C)C(=O)c1cc(F)ccc1S(=O)(=O)Cl
InChIInChI=1S/C13H17ClFNO3S/c1-3-4-5-8-16(2)13(17)11-9-10(15)6-7-12(11)20(14,18)19/h6-7,9H,3-5,8H2,1-2H3
InChIKeyIXTWNYKSXGVOLM-UHFFFAOYSA-N
MW321.80 g/mol
LogP3.02
Rot. Bonds6

About 4-fluoro-2-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride

4-fluoro-2-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride (PubChem CID 60875056) has the molecular formula C13H17ClFNO3S and a molecular weight of 321.80 g/mol. Its IUPAC name is 4-fluoro-2-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-fluoro-2-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
PubChem CID60875056
Molecular FormulaC13H17ClFNO3S
Molecular Weight321.80 g/mol
Exact Mass321.06
IUPAC Name4-fluoro-2-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride
SMILESCCCCCN(C)C(=O)c1cc(F)ccc1S(=O)(=O)Cl
InChIInChI=1S/C13H17ClFNO3S/c1-3-4-5-8-16(2)13(17)11-9-10(15)6-7-12(11)20(14,18)19/h6-7,9H,3-5,8H2,1-2H3
InChIKeyIXTWNYKSXGVOLM-UHFFFAOYSA-N
XLogP3.02
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide
CID 4290
4-(Aminosulfonyl)-N-((4-Fluorophenyl)Methyl)-Benzamide
CID 446237
N-Benzylsaccharin
CID 95841
4-Sulfamylbenzamide,N-hexyl
CID 11778627
1,2-Benzisothiazol-3(2h)-one, 2-ethyl-, 1,1-dioxide
CID 236541
1,2-Benzisothiazol-3(2H)-one, 2-propyl-, 1,1-dioxide
CID 607305
N-Butyl 4-sulfamylbenzamide
CID 10355056
4-sulfamoyl-N-(2,2,2-trifluoroethyl)benzamide
CID 10379020
N-Pentyl 4-sulfamylbenzamide
CID 23274923
4-(4-Methylpiperidine-1-carbonyl)benzenesulfonamide
CID 26773685
4-(2-Methylpiperidine-1-carbonyl)benzenesulfonamide
CID 43235186
4-Benzenesulfonyl-N,N-diethyl-benzamide
CID 823600

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride?
The IUPAC name of 4-fluoro-2-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride (CID 60875056) is 4-fluoro-2-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride.
What is the SMILES notation for 4-fluoro-2-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride?
The canonical SMILES for 4-fluoro-2-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride is CCCCCN(C)C(=O)c1cc(F)ccc1S(=O)(=O)Cl.
What is the InChIKey of 4-fluoro-2-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride?
The InChIKey is IXTWNYKSXGVOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO3S/c1-3-4-5-8-16(2)13(17)11-9-10(15)6-7-12(11)20(14,18)19/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of 4-fluoro-2-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride?
4-fluoro-2-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride has a molecular weight of 321.80 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[methyl(pentyl)carbamoyl]benzenesulfonyl chloride is sourced from PubChem (CID 60875056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).