3-fluoro-5-[3-methoxypropyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride

C13H17ClFNO4S — CID 65397034

IUPAC3-fluoro-5-[3-methoxypropyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride
SMILESCOCCCN(C)C(=O)c1cc(F)c(C)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H17ClFNO4S/c1-9-11(15)7-10(8-12(9)21(14,18)19)13(17)16(2)5-4-6-20-3/h7-8H,4-6H2,1-3H3
InChIKeyYLNIRNWASWZLHZ-UHFFFAOYSA-N
MW337.80 g/mol
LogP2.17
Rot. Bonds6

About 3-fluoro-5-[3-methoxypropyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride

3-fluoro-5-[3-methoxypropyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride (PubChem CID 65397034) has the molecular formula C13H17ClFNO4S and a molecular weight of 337.80 g/mol. Its IUPAC name is 3-fluoro-5-[3-methoxypropyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name3-fluoro-5-[3-methoxypropyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride
PubChem CID65397034
Molecular FormulaC13H17ClFNO4S
Molecular Weight337.80 g/mol
Exact Mass337.06
IUPAC Name3-fluoro-5-[3-methoxypropyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride
SMILESCOCCCN(C)C(=O)c1cc(F)c(C)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H17ClFNO4S/c1-9-11(15)7-10(8-12(9)21(14,18)19)13(17)16(2)5-4-6-20-3/h7-8H,4-6H2,1-3H3
InChIKeyYLNIRNWASWZLHZ-UHFFFAOYSA-N
XLogP2.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-[3-methoxypropyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 65396460
3-methoxypropyl 3-chlorosulfonyl-5-fluoro-4-methylbenzoate
CID 65398099
3-chloro-N-(3-methoxypropyl)-N,4-dimethyl-5-sulfamoylbenzamide
CID 65387897
3-fluoro-5-[3-methoxypropyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 63008006
3-chloro-5-[3-methoxypropyl(methyl)carbamoyl]benzenesulfonyl chloride
CID 65396840
5-[2-methoxyethyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride
CID 65370990
3-fluoro-2-methoxy-5-[methyl(propyl)carbamoyl]benzenesulfonyl chloride
CID 65371862
5-[3-methoxypropyl(methyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride
CID 65398763
3-fluoro-2-methyl-5-[propan-2-yl(propyl)carbamoyl]benzenesulfonyl chloride
CID 65372237
2,4-difluoro-5-[2-methoxyethyl(methyl)carbamoyl]benzenesulfonyl chloride
CID 65370605
3-chlorosulfonyl-5-fluoro-4-methylbenzoic acid
CID 16775741
3-chloro-5-[3-methoxypropyl(methyl)carbamoyl]-4-methylbenzenesulfonyl chloride
CID 107100667

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[3-methoxypropyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride?
The IUPAC name of 3-fluoro-5-[3-methoxypropyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride (CID 65397034) is 3-fluoro-5-[3-methoxypropyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride.
What is the SMILES notation for 3-fluoro-5-[3-methoxypropyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride?
The canonical SMILES for 3-fluoro-5-[3-methoxypropyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride is COCCCN(C)C(=O)c1cc(F)c(C)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 3-fluoro-5-[3-methoxypropyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride?
The InChIKey is YLNIRNWASWZLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO4S/c1-9-11(15)7-10(8-12(9)21(14,18)19)13(17)16(2)5-4-6-20-3/h7-8H,4-6H2,1-3H3.
What are the key properties of 3-fluoro-5-[3-methoxypropyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride?
3-fluoro-5-[3-methoxypropyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride has a molecular weight of 337.80 g/mol, XLogP of 2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[3-methoxypropyl(methyl)carbamoyl]-2-methylbenzenesulfonyl chloride is sourced from PubChem (CID 65397034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).