4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid;N,N-dimethylformamide

C25H25F3N2O6S — CID 22672174

IUPAC4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid;N,N-dimethylformamide
SMILESCN(C)C=O.CN(c1ccc(C(F)(F)F)cc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H18F3NO5S.C3H7NO/c1-26(32(29,30)18-5-3-2-4-6-18)19-12-11-17(22(23,24)25)13-20(19)31-14-15-7-9-16(10-8-15)21(27)28;1-4(2)3-5/h2-13H,14H2,1H3,(H,27,28);3H,1-2H3
InChIKeyJBDIWBGGQMAAFU-UHFFFAOYSA-N
MW538.54 g/mol
LogP4.51
Rot. Bonds8

About 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid;N,N-dimethylformamide

4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid;N,N-dimethylformamide (PubChem CID 22672174) has the molecular formula C25H25F3N2O6S and a molecular weight of 538.54 g/mol. Its IUPAC name is 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid;N,N-dimethylformamide.

Molecular Properties

Compound Name4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid;N,N-dimethylformamide
PubChem CID22672174
Molecular FormulaC25H25F3N2O6S
Molecular Weight538.54 g/mol
Exact Mass538.14
IUPAC Name4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid;N,N-dimethylformamide
SMILESCN(C)C=O.CN(c1ccc(C(F)(F)F)cc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H18F3NO5S.C3H7NO/c1-26(32(29,30)18-5-3-2-4-6-18)19-12-11-17(22(23,24)25)13-20(19)31-14-15-7-9-16(10-8-15)21(27)28;1-4(2)3-5/h2-13H,14H2,1H3,(H,27,28);3H,1-2H3
InChIKeyJBDIWBGGQMAAFU-UHFFFAOYSA-N
XLogP4.51
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.54
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid;N,N-dimethylformamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methoxymethyl 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoate
CID 87204690
4-[[2-[benzenesulfonyl(methyl)amino]-5-chlorophenoxy]methyl]benzoic acid
CID 15922874
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
(E)-3-[4-[[2-[benzenesulfonyl(propyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 22671983
2-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]acetic acid
CID 22672061
4-[[2-[cyclohexylsulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 22672012
4-methoxy-N-[2-phenylmethoxy-4-(trifluoromethyl)phenyl]-N-propan-2-ylbenzenesulfonamide
CID 141001977
4-[[2-[benzenesulfonyl(2-hydroxyethyl)amino]-5-chlorophenoxy]methyl]benzoic acid
CID 15922875
4-[[2-[furan-2-ylsulfonyl(propan-2-yl)amino]-4-(trifluoromethyl)phenoxy]methyl]benzoic acid
CID 22672154
6-[2-[benzenesulfonyl(propan-2-yl)amino]-5-(trifluoromethyl)phenoxy]hexanoic acid
CID 139818471
N-[2-chloro-5-(trifluoromethyl)phenyl]-N-methylbenzenesulfonamide
CID 84511027

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid;N,N-dimethylformamide?
The IUPAC name of 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid;N,N-dimethylformamide (CID 22672174) is 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid;N,N-dimethylformamide.
What is the SMILES notation for 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid;N,N-dimethylformamide?
The canonical SMILES for 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid;N,N-dimethylformamide is CN(C)C=O.CN(c1ccc(C(F)(F)F)cc1OCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid;N,N-dimethylformamide?
The InChIKey is JBDIWBGGQMAAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO5S.C3H7NO/c1-26(32(29,30)18-5-3-2-4-6-18)19-12-11-17(22(23,24)25)13-20(19)31-14-15-7-9-16(10-8-15)21(27)28;1-4(2)3-5/h2-13H,14H2,1H3,(H,27,28);3H,1-2H3.
What are the key properties of 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid;N,N-dimethylformamide?
4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid;N,N-dimethylformamide has a molecular weight of 538.54 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[benzenesulfonyl(methyl)amino]-5-(trifluoromethyl)phenoxy]methyl]benzoic acid;N,N-dimethylformamide is sourced from PubChem (CID 22672174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).