2-[butyl(methyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

C21H25F3N2O6S — CID 146054998

IUPAC2-[butyl(methyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCN(C)c1ccc(NS(=O)(=O)c2cccc(C)c2)cc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N2O4S.C2HF3O2/c1-4-5-11-21(3)18-10-9-15(13-17(18)19(22)23)20-26(24,25)16-8-6-7-14(2)12-16;3-2(4,5)1(6)7/h6-10,12-13,20H,4-5,11H2,1-3H3,(H,22,23);(H,6,7)
InChIKeyUCLCUGXPPUSVSD-UHFFFAOYSA-N
MW490.50 g/mol
LogP4.36
Rot. Bonds8

About 2-[butyl(methyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid

2-[butyl(methyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146054998) has the molecular formula C21H25F3N2O6S and a molecular weight of 490.50 g/mol. Its IUPAC name is 2-[butyl(methyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[butyl(methyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID146054998
Molecular FormulaC21H25F3N2O6S
Molecular Weight490.50 g/mol
Exact Mass490.14
IUPAC Name2-[butyl(methyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCN(C)c1ccc(NS(=O)(=O)c2cccc(C)c2)cc1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24N2O4S.C2HF3O2/c1-4-5-11-21(3)18-10-9-15(13-17(18)19(22)23)20-26(24,25)16-8-6-7-14(2)12-16;3-2(4,5)1(6)7/h6-10,12-13,20H,4-5,11H2,1-3H3,(H,22,23);(H,6,7)
InChIKeyUCLCUGXPPUSVSD-UHFFFAOYSA-N
XLogP4.36
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[butyl(methyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid 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

2-[butyl(methyl)amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054964
2-(diethylamino)-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055369
2-[butyl(methyl)amino]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054965
2-[butyl(methyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054997
2-[benzyl(butyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid
CID 50766736
2-[butyl(methyl)amino]-5-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060484
2-[benzyl(butyl)amino]-5-[(4-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055281
2-(dipropylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055120
5-(benzenesulfonamido)-2-[butyl(ethyl)amino]benzoic acid
CID 50766772
2-(diethylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055361
2-(dipropylamino)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055104
2-[benzyl(ethyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054939

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(methyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[butyl(methyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid (CID 146054998) is 2-[butyl(methyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[butyl(methyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[butyl(methyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is CCCCN(C)c1ccc(NS(=O)(=O)c2cccc(C)c2)cc1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[butyl(methyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UCLCUGXPPUSVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S.C2HF3O2/c1-4-5-11-21(3)18-10-9-15(13-17(18)19(22)23)20-26(24,25)16-8-6-7-14(2)12-16;3-2(4,5)1(6)7/h6-10,12-13,20H,4-5,11H2,1-3H3,(H,22,23);(H,6,7).
What are the key properties of 2-[butyl(methyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid?
2-[butyl(methyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 490.50 g/mol, XLogP of 4.36, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(methyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146054998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).