4-[[2-[furan-2-ylsulfonyl(propan-2-yl)amino]-4-(trifluoromethyl)phenoxy]methyl]benzoic acid

C22H20F3NO6S — CID 22672154

IUPAC4-[[2-[furan-2-ylsulfonyl(propan-2-yl)amino]-4-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCC(C)N(c1cc(C(F)(F)F)ccc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccco1
InChIInChI=1S/C22H20F3NO6S/c1-14(2)26(33(29,30)20-4-3-11-31-20)18-12-17(22(23,24)25)9-10-19(18)32-13-15-5-7-16(8-6-15)21(27)28/h3-12,14H,13H2,1-2H3,(H,27,28)
InChIKeyBPVUDDPBDIYCMU-UHFFFAOYSA-N
MW483.46 g/mol
LogP5.18
Rot. Bonds8

About 4-[[2-[furan-2-ylsulfonyl(propan-2-yl)amino]-4-(trifluoromethyl)phenoxy]methyl]benzoic acid

4-[[2-[furan-2-ylsulfonyl(propan-2-yl)amino]-4-(trifluoromethyl)phenoxy]methyl]benzoic acid (PubChem CID 22672154) has the molecular formula C22H20F3NO6S and a molecular weight of 483.46 g/mol. Its IUPAC name is 4-[[2-[furan-2-ylsulfonyl(propan-2-yl)amino]-4-(trifluoromethyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[furan-2-ylsulfonyl(propan-2-yl)amino]-4-(trifluoromethyl)phenoxy]methyl]benzoic acid
PubChem CID22672154
Molecular FormulaC22H20F3NO6S
Molecular Weight483.46 g/mol
Exact Mass483.10
IUPAC Name4-[[2-[furan-2-ylsulfonyl(propan-2-yl)amino]-4-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCC(C)N(c1cc(C(F)(F)F)ccc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccco1
InChIInChI=1S/C22H20F3NO6S/c1-14(2)26(33(29,30)20-4-3-11-31-20)18-12-17(22(23,24)25)9-10-19(18)32-13-15-5-7-16(8-6-15)21(27)28/h3-12,14H,13H2,1-2H3,(H,27,28)
InChIKeyBPVUDDPBDIYCMU-UHFFFAOYSA-N
XLogP5.18
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.46
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[2-[(4-hydroxyphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 22672099
4-[[2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 12017694
4-[[2-[cyclohexylsulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 22672012
4-[[2-[furan-2-ylsulfonyl(prop-2-enyl)amino]-5-methylphenoxy]methyl]benzoic acid
CID 22671965
2-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]acetic acid
CID 22672061
4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid;N,N-dimethylformamide
CID 22672174
4-methoxy-N-[2-phenylmethoxy-4-(trifluoromethyl)phenyl]-N-propan-2-ylbenzenesulfonamide
CID 141001977
3-[4-[[2-[propan-2-yl(propan-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid
CID 162547898
4-[[5-methyl-2-[methylsulfonyl(propan-2-yl)amino]phenoxy]methyl]benzoic acid
CID 22672084
4-[[4,5-dimethyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid
CID 23106348
methoxymethyl 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate
CID 87204690
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[furan-2-ylsulfonyl(propan-2-yl)amino]-4-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[furan-2-ylsulfonyl(propan-2-yl)amino]-4-(trifluoromethyl)phenoxy]methyl]benzoic acid (CID 22672154) is 4-[[2-[furan-2-ylsulfonyl(propan-2-yl)amino]-4-(trifluoromethyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[furan-2-ylsulfonyl(propan-2-yl)amino]-4-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[furan-2-ylsulfonyl(propan-2-yl)amino]-4-(trifluoromethyl)phenoxy]methyl]benzoic acid is CC(C)N(c1cc(C(F)(F)F)ccc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccco1.
What is the InChIKey of 4-[[2-[furan-2-ylsulfonyl(propan-2-yl)amino]-4-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The InChIKey is BPVUDDPBDIYCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO6S/c1-14(2)26(33(29,30)20-4-3-11-31-20)18-12-17(22(23,24)25)9-10-19(18)32-13-15-5-7-16(8-6-15)21(27)28/h3-12,14H,13H2,1-2H3,(H,27,28).
What are the key properties of 4-[[2-[furan-2-ylsulfonyl(propan-2-yl)amino]-4-(trifluoromethyl)phenoxy]methyl]benzoic acid?
4-[[2-[furan-2-ylsulfonyl(propan-2-yl)amino]-4-(trifluoromethyl)phenoxy]methyl]benzoic acid has a molecular weight of 483.46 g/mol, XLogP of 5.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[furan-2-ylsulfonyl(propan-2-yl)amino]-4-(trifluoromethyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 22672154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).