3-[4-[[4-(2,3-dichlorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid

C25H21Cl2F3N2O6S2 — CID 24955649

IUPAC3-[4-[[4-(2,3-dichlorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccc(-c4cccc(Cl)c4Cl)cc3C(F)(F)F)CC2)c1
InChIInChI=1S/C25H21Cl2F3N2O6S2/c26-21-6-2-5-19(23(21)27)15-7-8-22(20(14-15)25(28,29)30)39(35,36)31-17-9-11-32(12-10-17)40(37,38)18-4-1-3-16(13-18)24(33)34/h1-8,13-14,17,31H,9-12H2,(H,33,34)
InChIKeySFTNIMKAWXUGQC-UHFFFAOYSA-N
MW637.49 g/mol
LogP5.51
Rot. Bonds7

About 3-[4-[[4-(2,3-dichlorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid

3-[4-[[4-(2,3-dichlorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid (PubChem CID 24955649) has the molecular formula C25H21Cl2F3N2O6S2 and a molecular weight of 637.49 g/mol. Its IUPAC name is 3-[4-[[4-(2,3-dichlorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[4-[[4-(2,3-dichlorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid
PubChem CID24955649
Molecular FormulaC25H21Cl2F3N2O6S2
Molecular Weight637.49 g/mol
Exact Mass636.02
IUPAC Name3-[4-[[4-(2,3-dichlorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccc(-c4cccc(Cl)c4Cl)cc3C(F)(F)F)CC2)c1
InChIInChI=1S/C25H21Cl2F3N2O6S2/c26-21-6-2-5-19(23(21)27)15-7-8-22(20(14-15)25(28,29)30)39(35,36)31-17-9-11-32(12-10-17)40(37,38)18-4-1-3-16(13-18)24(33)34/h1-8,13-14,17,31H,9-12H2,(H,33,34)
InChIKeySFTNIMKAWXUGQC-UHFFFAOYSA-N
XLogP5.51
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.49
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[[4-bromo-2-(trifluoromethoxy)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid
CID 69166293
4-[[4-(2,6-dimethylphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 154079643
4-[[4-(2-methoxyphenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 154281676
N-[1-(2-aminoacetyl)piperidin-4-yl]-4-phenyl-2-(trifluoromethyl)benzenesulfonamide
CID 69167156
N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzenesulfonamide
CID 87719666
3-(4-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 16783100
2-[4-chloro-3-(trifluoromethyl)anilino]-1-(3-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110828967
N-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]-4-(2-propoxyphenyl)-2-(trifluoromethyl)benzenesulfonamide
CID 87719694
3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid
CID 6487028
2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 171913966
N-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]-4-phenyl-2-(trifluoromethyl)benzenesulfonamide
CID 69166772
1-(3-acetylphenyl)sulfonyl-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 24573053

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(2,3-dichlorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[4-[[4-(2,3-dichlorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid (CID 24955649) is 3-[4-[[4-(2,3-dichlorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[4-[[4-(2,3-dichlorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[4-[[4-(2,3-dichlorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid is O=C(O)c1cccc(S(=O)(=O)N2CCC(NS(=O)(=O)c3ccc(-c4cccc(Cl)c4Cl)cc3C(F)(F)F)CC2)c1.
What is the InChIKey of 3-[4-[[4-(2,3-dichlorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is SFTNIMKAWXUGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F3N2O6S2/c26-21-6-2-5-19(23(21)27)15-7-8-22(20(14-15)25(28,29)30)39(35,36)31-17-9-11-32(12-10-17)40(37,38)18-4-1-3-16(13-18)24(33)34/h1-8,13-14,17,31H,9-12H2,(H,33,34).
What are the key properties of 3-[4-[[4-(2,3-dichlorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid?
3-[4-[[4-(2,3-dichlorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 637.49 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(2,3-dichlorophenyl)-2-(trifluoromethyl)phenyl]sulfonylamino]piperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 24955649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).