2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-propylacetamide

C17H18ClFN2O3S — CID 8991616

IUPAC2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-propylacetamide
SMILESCCCNC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18ClFN2O3S/c1-2-10-20-17(22)12-21(13-8-9-16(19)15(18)11-13)25(23,24)14-6-4-3-5-7-14/h3-9,11H,2,10,12H2,1H3,(H,20,22)
InChIKeyAZYUXNJTKRVIAS-UHFFFAOYSA-N
MW384.86 g/mol
LogP3.20
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-propylacetamide

2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-propylacetamide (PubChem CID 8991616) has the molecular formula C17H18ClFN2O3S and a molecular weight of 384.86 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-propylacetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-propylacetamide
PubChem CID8991616
Molecular FormulaC17H18ClFN2O3S
Molecular Weight384.86 g/mol
Exact Mass384.07
IUPAC Name2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-propylacetamide
SMILESCCCNC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18ClFN2O3S/c1-2-10-20-17(22)12-21(13-8-9-16(19)15(18)11-13)25(23,24)14-6-4-3-5-7-14/h3-9,11H,2,10,12H2,1H3,(H,20,22)
InChIKeyAZYUXNJTKRVIAS-UHFFFAOYSA-N
XLogP3.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-propylacetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-propylacetamide (CID 8991616) is 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-propylacetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-propylacetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-propylacetamide is CCCNC(=O)CN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-propylacetamide?
The InChIKey is AZYUXNJTKRVIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O3S/c1-2-10-20-17(22)12-21(13-8-9-16(19)15(18)11-13)25(23,24)14-6-4-3-5-7-14/h3-9,11H,2,10,12H2,1H3,(H,20,22).
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-propylacetamide?
2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-propylacetamide has a molecular weight of 384.86 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]-N-propylacetamide is sourced from PubChem (CID 8991616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).