1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethyl)benzene

C18H17F3NO5S- — CID 67109969

IUPAC1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethyl)benzene
SMILESCC(C)C(C(=O)O)N(c1ccc(-c2ccc(O)cc2)cc1C(F)(F)F)S(=O)[O-]
InChIInChI=1S/C18H18F3NO5S/c1-10(2)16(17(24)25)22(28(26)27)15-8-5-12(9-14(15)18(19,20)21)11-3-6-13(23)7-4-11/h3-10,16,23H,1-2H3,(H,24,25)(H,26,27)/p-1
InChIKeyGYYCHHOBSJKYLM-UHFFFAOYSA-M
MW416.40 g/mol
LogP3.79
Rot. Bonds6

About 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethyl)benzene

1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethyl)benzene (PubChem CID 67109969) has the molecular formula C18H17F3NO5S- and a molecular weight of 416.40 g/mol. Its IUPAC name is 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethyl)benzene
PubChem CID67109969
Molecular FormulaC18H17F3NO5S-
Molecular Weight416.40 g/mol
Exact Mass416.08
IUPAC Name1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethyl)benzene
SMILESCC(C)C(C(=O)O)N(c1ccc(-c2ccc(O)cc2)cc1C(F)(F)F)S(=O)[O-]
InChIInChI=1S/C18H18F3NO5S/c1-10(2)16(17(24)25)22(28(26)27)15-8-5-12(9-14(15)18(19,20)21)11-3-6-13(23)7-4-11/h3-10,16,23H,1-2H3,(H,24,25)(H,26,27)/p-1
InChIKeyGYYCHHOBSJKYLM-UHFFFAOYSA-M
XLogP3.79
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethyl)benzene 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

1-[(1-Carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-methoxyphenyl)benzene
CID 57065059
1-(4-Hydroxyphenyl)-4-[[3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-sulfinatoamino]benzene
CID 67109965
1-[(1-Carboxy-2-methylpropyl)-sulfinatoamino]-2,5-difluoro-4-(4-hydroxyphenyl)benzene
CID 67110065
1-[(1-Carboxy-2-methylpropyl)-sulfinatoamino]-2-fluoro-4-(4-hydroxyphenyl)benzene
CID 67110073
1-[(1-Carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethoxy)benzene
CID 67110168
3-(4-fluorophenyl)-2-[4-(4-hydroxyphenyl)-N-methoxycarbonylanilino]propanoic acid
CID 69425646
2-[4-(4-hydroxyphenyl)-N-sulfino-2-(trifluoromethyl)anilino]-3-methylbutanoic acid
CID 67109970
2-[2,5-difluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid
CID 67110066
2-[2-fluoro-4-(4-hydroxyphenyl)-N-sulfinoanilino]-3-methylbutanoic acid
CID 67110074
2-[4-(4-hydroxyphenyl)-N-sulfino-2-(trifluoromethoxy)anilino]-3-methylbutanoic acid
CID 67110169
1-[(1-Carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-methylbenzene
CID 67110053
1-[(1-Carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)benzene
CID 67110069

Frequently Asked Questions

What is the IUPAC name of 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethyl)benzene?
The IUPAC name of 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethyl)benzene (CID 67109969) is 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethyl)benzene is CC(C)C(C(=O)O)N(c1ccc(-c2ccc(O)cc2)cc1C(F)(F)F)S(=O)[O-].
What is the InChIKey of 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethyl)benzene?
The InChIKey is GYYCHHOBSJKYLM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18F3NO5S/c1-10(2)16(17(24)25)22(28(26)27)15-8-5-12(9-14(15)18(19,20)21)11-3-6-13(23)7-4-11/h3-10,16,23H,1-2H3,(H,24,25)(H,26,27)/p-1.
What are the key properties of 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethyl)benzene?
1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethyl)benzene has a molecular weight of 416.40 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-carboxy-2-methylpropyl)-sulfinatoamino]-4-(4-hydroxyphenyl)-2-(trifluoromethyl)benzene is sourced from PubChem (CID 67109969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).