4-chloro-N-[5-chloro-2-(3-hydroxycyclopentyl)sulfonylphenyl]-3-(trifluoromethyl)benzenesulfonamide

C18H16Cl2F3NO5S2 — CID 57378526

IUPAC4-chloro-N-[5-chloro-2-(3-hydroxycyclopentyl)sulfonylphenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)ccc1S(=O)(=O)C1CCC(O)C1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H16Cl2F3NO5S2/c19-10-1-6-17(30(26,27)12-3-2-11(25)8-12)16(7-10)24-31(28,29)13-4-5-15(20)14(9-13)18(21,22)23/h1,4-7,9,11-12,24-25H,2-3,8H2
InChIKeyAJJITZLILJWIRB-UHFFFAOYSA-N
MW518.36 g/mol
LogP4.50
Rot. Bonds5

About 4-chloro-N-[5-chloro-2-(3-hydroxycyclopentyl)sulfonylphenyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[5-chloro-2-(3-hydroxycyclopentyl)sulfonylphenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 57378526) has the molecular formula C18H16Cl2F3NO5S2 and a molecular weight of 518.36 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-(3-hydroxycyclopentyl)sulfonylphenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-(3-hydroxycyclopentyl)sulfonylphenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID57378526
Molecular FormulaC18H16Cl2F3NO5S2
Molecular Weight518.36 g/mol
Exact Mass516.98
IUPAC Name4-chloro-N-[5-chloro-2-(3-hydroxycyclopentyl)sulfonylphenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)ccc1S(=O)(=O)C1CCC(O)C1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H16Cl2F3NO5S2/c19-10-1-6-17(30(26,27)12-3-2-11(25)8-12)16(7-10)24-31(28,29)13-4-5-15(20)14(9-13)18(21,22)23/h1,4-7,9,11-12,24-25H,2-3,8H2
InChIKeyAJJITZLILJWIRB-UHFFFAOYSA-N
XLogP4.50
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.36
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-(3-hydroxycyclopentyl)sulfonylphenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-(3-hydroxycyclopentyl)sulfonylphenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 57378526) is 4-chloro-N-[5-chloro-2-(3-hydroxycyclopentyl)sulfonylphenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-(3-hydroxycyclopentyl)sulfonylphenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-(3-hydroxycyclopentyl)sulfonylphenyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1cc(Cl)ccc1S(=O)(=O)C1CCC(O)C1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[5-chloro-2-(3-hydroxycyclopentyl)sulfonylphenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is AJJITZLILJWIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2F3NO5S2/c19-10-1-6-17(30(26,27)12-3-2-11(25)8-12)16(7-10)24-31(28,29)13-4-5-15(20)14(9-13)18(21,22)23/h1,4-7,9,11-12,24-25H,2-3,8H2.
What are the key properties of 4-chloro-N-[5-chloro-2-(3-hydroxycyclopentyl)sulfonylphenyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-chloro-2-(3-hydroxycyclopentyl)sulfonylphenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 518.36 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-2-(3-hydroxycyclopentyl)sulfonylphenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 57378526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).