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

Name: 3-[ethyl(propyl)carbamoyl]-5-fluoro-2-methylbenzenesulfonyl chloride — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₃H₁₇ClFNO₃S — CID 65371849

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC3-[ethyl(propyl)carbamoyl]-5-fluoro-2-methylbenzenesulfonyl chloride

SMILESCCCN(CC)C(=O)c1cc(F)cc(S(=O)(=O)Cl)c1C

InChIInChI=1S/C13H17ClFNO3S/c1-4-6-16(5-2)13(17)11-7-10(15)8-12(9(11)3)20(14,18)19/h7-8H,4-6H2,1-3H3

InChIKeyAUKNOHVSFFEQBN-UHFFFAOYSA-N

MW321.80 g/mol

LogP2.93

Rot. Bonds5

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

3-[ethyl(propyl)carbamoyl]-5-fluoro-2-methylbenzenesulfonyl chloride (PubChem CID 65371849) has the molecular formula C₁₃H₁₇ClFNO₃S and a molecular weight of 321.80 g/mol. Its IUPAC name is 3-[ethyl(propyl)carbamoyl]-5-fluoro-2-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name	3-[ethyl(propyl)carbamoyl]-5-fluoro-2-methylbenzenesulfonyl chloride
PubChem CID	65371849
Molecular Formula	C₁₃H₁₇ClFNO₃S
Molecular Weight	321.80 g/mol
Exact Mass	321.06
IUPAC Name	3-[ethyl(propyl)carbamoyl]-5-fluoro-2-methylbenzenesulfonyl chloride
SMILES	CCCN(CC)C(=O)c1cc(F)cc(S(=O)(=O)Cl)c1C
InChI	InChI=1S/C13H17ClFNO3S/c1-4-6-16(5-2)13(17)11-7-10(15)8-12(9(11)3)20(14,18)19/h7-8H,4-6H2,1-3H3
InChIKey	AUKNOHVSFFEQBN-UHFFFAOYSA-N
XLogP	2.93
TPSA	54.45 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	20
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	321.80
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl(propyl)carbamoyl]-5-fluoro-2-methylbenzenesulfonyl chloride?

The IUPAC name of 3-[ethyl(propyl)carbamoyl]-5-fluoro-2-methylbenzenesulfonyl chloride (CID 65371849) is 3-[ethyl(propyl)carbamoyl]-5-fluoro-2-methylbenzenesulfonyl chloride.

What is the SMILES notation for 3-[ethyl(propyl)carbamoyl]-5-fluoro-2-methylbenzenesulfonyl chloride?

The canonical SMILES for 3-[ethyl(propyl)carbamoyl]-5-fluoro-2-methylbenzenesulfonyl chloride is CCCN(CC)C(=O)c1cc(F)cc(S(=O)(=O)Cl)c1C.

What is the InChIKey of 3-[ethyl(propyl)carbamoyl]-5-fluoro-2-methylbenzenesulfonyl chloride?

The InChIKey is AUKNOHVSFFEQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO3S/c1-4-6-16(5-2)13(17)11-7-10(15)8-12(9(11)3)20(14,18)19/h7-8H,4-6H2,1-3H3.

What are the key properties of 3-[ethyl(propyl)carbamoyl]-5-fluoro-2-methylbenzenesulfonyl chloride?

3-[ethyl(propyl)carbamoyl]-5-fluoro-2-methylbenzenesulfonyl chloride has a molecular weight of 321.80 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[ethyl(propyl)carbamoyl]-5-fluoro-2-methylbenzenesulfonyl chloride is sourced from PubChem (CID 65371849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 65371849 — identifiers, structure, computed properties (public domain)

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