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

C18H16Cl2F3NO4S2 — CID 57378524

IUPAC4-chloro-N-[5-chloro-2-(3-hydroxycyclopentyl)sulfinylphenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C1CCC(O)C1
InChIInChI=1S/C18H16Cl2F3NO4S2/c19-10-1-6-17(29(26)12-3-2-11(25)8-12)16(7-10)24-30(27,28)13-4-5-15(20)14(9-13)18(21,22)23/h1,4-7,9,11-12,24-25H,2-3,8H2
InChIKeyVHMBSODMHWRGPU-UHFFFAOYSA-N
MW502.36 g/mol
LogP4.83
Rot. Bonds5

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

4-chloro-N-[5-chloro-2-(3-hydroxycyclopentyl)sulfinylphenyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 57378524) has the molecular formula C18H16Cl2F3NO4S2 and a molecular weight of 502.36 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-(3-hydroxycyclopentyl)sulfinylphenyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-(3-hydroxycyclopentyl)sulfinylphenyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID57378524
Molecular FormulaC18H16Cl2F3NO4S2
Molecular Weight502.36 g/mol
Exact Mass500.98
IUPAC Name4-chloro-N-[5-chloro-2-(3-hydroxycyclopentyl)sulfinylphenyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=S(c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C1CCC(O)C1
InChIInChI=1S/C18H16Cl2F3NO4S2/c19-10-1-6-17(29(26)12-3-2-11(25)8-12)16(7-10)24-30(27,28)13-4-5-15(20)14(9-13)18(21,22)23/h1,4-7,9,11-12,24-25H,2-3,8H2
InChIKeyVHMBSODMHWRGPU-UHFFFAOYSA-N
XLogP4.83
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.36
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

US9663460, Example 1
CID 57378320
US9663460, Example 2
CID 57378321
4-chloro-N-[5-chloro-2-(methylthio)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 57378322
4-chloro-N-[5-chloro-2-(isopropylthio)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 57378323
US9663460, Example 18
CID 57378424
4-chloro-N-[5-chloro-2-(ethylthio)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 57378525
US9663460, Example 25
CID 57378526
US9663460, Example 27
CID 57378527
US9663460, Example 28
CID 57378528
US9663460, Example 8
CID 67972056
US9663460, Example 7
CID 67972234
US9663460, Example 6
CID 67972483

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-(3-hydroxycyclopentyl)sulfinylphenyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-(3-hydroxycyclopentyl)sulfinylphenyl]-3-(trifluoromethyl)benzenesulfonamide (CID 57378524) is 4-chloro-N-[5-chloro-2-(3-hydroxycyclopentyl)sulfinylphenyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-(3-hydroxycyclopentyl)sulfinylphenyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-(3-hydroxycyclopentyl)sulfinylphenyl]-3-(trifluoromethyl)benzenesulfonamide is O=S(c1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C1CCC(O)C1.
What is the InChIKey of 4-chloro-N-[5-chloro-2-(3-hydroxycyclopentyl)sulfinylphenyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is VHMBSODMHWRGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2F3NO4S2/c19-10-1-6-17(29(26)12-3-2-11(25)8-12)16(7-10)24-30(27,28)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)sulfinylphenyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-chloro-2-(3-hydroxycyclopentyl)sulfinylphenyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 502.36 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-2-(3-hydroxycyclopentyl)sulfinylphenyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 57378524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).