2-chloro-4-fluoro-N-[1-(3-hydroxycyclobutyl)propyl]benzenesulfonamide

C13H17ClFNO3S — CID 91778403

IUPAC2-chloro-4-fluoro-N-[1-(3-hydroxycyclobutyl)propyl]benzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(F)cc1Cl)C1CC(O)C1
InChIInChI=1S/C13H17ClFNO3S/c1-2-12(8-5-10(17)6-8)16-20(18,19)13-4-3-9(15)7-11(13)14/h3-4,7-8,10,12,16-17H,2,5-6H2,1H3
InChIKeyHMNYMNXQMSUDFL-UHFFFAOYSA-N
MW321.80 g/mol
LogP2.31
Rot. Bonds5

About 2-chloro-4-fluoro-N-[1-(3-hydroxycyclobutyl)propyl]benzenesulfonamide

2-chloro-4-fluoro-N-[1-(3-hydroxycyclobutyl)propyl]benzenesulfonamide (PubChem CID 91778403) has the molecular formula C13H17ClFNO3S and a molecular weight of 321.80 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[1-(3-hydroxycyclobutyl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[1-(3-hydroxycyclobutyl)propyl]benzenesulfonamide
PubChem CID91778403
Molecular FormulaC13H17ClFNO3S
Molecular Weight321.80 g/mol
Exact Mass321.06
IUPAC Name2-chloro-4-fluoro-N-[1-(3-hydroxycyclobutyl)propyl]benzenesulfonamide
SMILESCCC(NS(=O)(=O)c1ccc(F)cc1Cl)C1CC(O)C1
InChIInChI=1S/C13H17ClFNO3S/c1-2-12(8-5-10(17)6-8)16-20(18,19)13-4-3-9(15)7-11(13)14/h3-4,7-8,10,12,16-17H,2,5-6H2,1H3
InChIKeyHMNYMNXQMSUDFL-UHFFFAOYSA-N
XLogP2.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[1-(3-hydroxycyclobutyl)propyl]benzenesulfonamide?
The IUPAC name of 2-chloro-4-fluoro-N-[1-(3-hydroxycyclobutyl)propyl]benzenesulfonamide (CID 91778403) is 2-chloro-4-fluoro-N-[1-(3-hydroxycyclobutyl)propyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[1-(3-hydroxycyclobutyl)propyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[1-(3-hydroxycyclobutyl)propyl]benzenesulfonamide is CCC(NS(=O)(=O)c1ccc(F)cc1Cl)C1CC(O)C1.
What is the InChIKey of 2-chloro-4-fluoro-N-[1-(3-hydroxycyclobutyl)propyl]benzenesulfonamide?
The InChIKey is HMNYMNXQMSUDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO3S/c1-2-12(8-5-10(17)6-8)16-20(18,19)13-4-3-9(15)7-11(13)14/h3-4,7-8,10,12,16-17H,2,5-6H2,1H3.
What are the key properties of 2-chloro-4-fluoro-N-[1-(3-hydroxycyclobutyl)propyl]benzenesulfonamide?
2-chloro-4-fluoro-N-[1-(3-hydroxycyclobutyl)propyl]benzenesulfonamide has a molecular weight of 321.80 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[1-(3-hydroxycyclobutyl)propyl]benzenesulfonamide is sourced from PubChem (CID 91778403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).