4-[[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfamoyl]benzoic acid

C20H21F3N2O5S — CID 67774874

IUPAC4-[[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NC[C@@H](Oc2ccc(C(F)(F)F)cc2)[C@H]2CCNC2)cc1
InChIInChI=1S/C20H21F3N2O5S/c21-20(22,23)15-3-5-16(6-4-15)30-18(14-9-10-24-11-14)12-25-31(28,29)17-7-1-13(2-8-17)19(26)27/h1-8,14,18,24-25H,9-12H2,(H,26,27)/t14-,18+/m0/s1
InChIKeyIPWLRSDDVSLYHX-KBXCAEBGSA-N
MW458.46 g/mol
LogP2.74
Rot. Bonds8

About 4-[[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfamoyl]benzoic acid

4-[[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfamoyl]benzoic acid (PubChem CID 67774874) has the molecular formula C20H21F3N2O5S and a molecular weight of 458.46 g/mol. Its IUPAC name is 4-[[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfamoyl]benzoic acid
PubChem CID67774874
Molecular FormulaC20H21F3N2O5S
Molecular Weight458.46 g/mol
Exact Mass458.11
IUPAC Name4-[[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)NC[C@@H](Oc2ccc(C(F)(F)F)cc2)[C@H]2CCNC2)cc1
InChIInChI=1S/C20H21F3N2O5S/c21-20(22,23)15-3-5-16(6-4-15)30-18(14-9-10-24-11-14)12-25-31(28,29)17-7-1-13(2-8-17)19(26)27/h1-8,14,18,24-25H,9-12H2,(H,26,27)/t14-,18+/m0/s1
InChIKeyIPWLRSDDVSLYHX-KBXCAEBGSA-N
XLogP2.74
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
CID 67774785
N-[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
CID 67777309
4-cyano-N-[(2S)-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethyl]benzenesulfonamide
CID 67775280
N-[3-[[(2S)-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfamoyl]phenyl]acetamide
CID 67775535
(3S)-3-[(1S)-3-(benzenesulfonyl)-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine
CID 67122479
(3S)-3-[(1S)-2-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine;hydrate
CID 66974891
(2S)-N-benzyl-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide
CID 67775295
3-[(1R)-3-methylsulfonyl-1-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine
CID 56960764
(3S)-3-[(3R)-pyrrolidin-3-yl]-3-[4-(trifluoromethyl)phenoxy]propane-1-sulfonamide
CID 140583207
(2S)-N,N-dimethyl-2-pyrrolidin-3-yl-2-[4-(trifluoromethyl)phenoxy]ethanesulfonamide
CID 67777056
N-[2-[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfonylethyl]acetamide
CID 66974857
3-[(1R)-2-ethylsulfanyl-1-[4-(trifluoromethyl)phenoxy]ethyl]pyrrolidine
CID 66861082

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfamoyl]benzoic acid (CID 67774874) is 4-[[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)NC[C@@H](Oc2ccc(C(F)(F)F)cc2)[C@H]2CCNC2)cc1.
What is the InChIKey of 4-[[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfamoyl]benzoic acid?
The InChIKey is IPWLRSDDVSLYHX-KBXCAEBGSA-N. The full InChI is InChI=1S/C20H21F3N2O5S/c21-20(22,23)15-3-5-16(6-4-15)30-18(14-9-10-24-11-14)12-25-31(28,29)17-7-1-13(2-8-17)19(26)27/h1-8,14,18,24-25H,9-12H2,(H,26,27)/t14-,18+/m0/s1.
What are the key properties of 4-[[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfamoyl]benzoic acid?
4-[[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfamoyl]benzoic acid has a molecular weight of 458.46 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[(3S)-pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenoxy]ethyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 67774874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).