4-[[2-[cyclohexylsulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid

C24H28F3NO5S — CID 22672012

IUPAC4-[[2-[cyclohexylsulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCC(C)N(c1ccc(C(F)(F)F)cc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C24H28F3NO5S/c1-16(2)28(34(31,32)20-6-4-3-5-7-20)21-13-12-19(24(25,26)27)14-22(21)33-15-17-8-10-18(11-9-17)23(29)30/h8-14,16,20H,3-7,15H2,1-2H3,(H,29,30)
InChIKeyRIEJOXGTLXGXSF-UHFFFAOYSA-N
MW499.55 g/mol
LogP5.86
Rot. Bonds8

About 4-[[2-[cyclohexylsulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid

4-[[2-[cyclohexylsulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid (PubChem CID 22672012) has the molecular formula C24H28F3NO5S and a molecular weight of 499.55 g/mol. Its IUPAC name is 4-[[2-[cyclohexylsulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[cyclohexylsulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
PubChem CID22672012
Molecular FormulaC24H28F3NO5S
Molecular Weight499.55 g/mol
Exact Mass499.16
IUPAC Name4-[[2-[cyclohexylsulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
SMILESCC(C)N(c1ccc(C(F)(F)F)cc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C24H28F3NO5S/c1-16(2)28(34(31,32)20-6-4-3-5-7-20)21-13-12-19(24(25,26)27)14-22(21)33-15-17-8-10-18(11-9-17)23(29)30/h8-14,16,20H,3-7,15H2,1-2H3,(H,29,30)
InChIKeyRIEJOXGTLXGXSF-UHFFFAOYSA-N
XLogP5.86
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.55
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[2-[cyclohexylsulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid with MolForge

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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
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-[[2-[furan-2-ylsulfonyl(propan-2-yl)amino]-4-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 22672154
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
2-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]acetic acid
CID 22672061
4-[[2-[heptylsulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]benzoic acid
CID 22672093
3-[4-[[2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid
CID 162621106
methoxymethyl 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate
CID 87204690
4-[[2-[cyclopentylmethyl(propylsulfonyl)amino]-5-methylphenoxy]methyl]benzoic acid
CID 22671993

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[cyclohexylsulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[cyclohexylsulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid (CID 22672012) is 4-[[2-[cyclohexylsulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[cyclohexylsulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[cyclohexylsulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid is CC(C)N(c1ccc(C(F)(F)F)cc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)C1CCCCC1.
What is the InChIKey of 4-[[2-[cyclohexylsulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
The InChIKey is RIEJOXGTLXGXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO5S/c1-16(2)28(34(31,32)20-6-4-3-5-7-20)21-13-12-19(24(25,26)27)14-22(21)33-15-17-8-10-18(11-9-17)23(29)30/h8-14,16,20H,3-7,15H2,1-2H3,(H,29,30).
What are the key properties of 4-[[2-[cyclohexylsulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid?
4-[[2-[cyclohexylsulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid has a molecular weight of 499.55 g/mol, XLogP of 5.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[cyclohexylsulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 22672012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).