2-[bis(2-methylpropyl)amino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid

C25H36N2O4S — CID 46292167

IUPAC2-[bis(2-methylpropyl)amino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
SMILESCC(C)Cc1ccc(S(=O)(=O)Nc2ccc(N(CC(C)C)CC(C)C)c(C(=O)O)c2)cc1
InChIInChI=1S/C25H36N2O4S/c1-17(2)13-20-7-10-22(11-8-20)32(30,31)26-21-9-12-24(23(14-21)25(28)29)27(15-18(3)4)16-19(5)6/h7-12,14,17-19,26H,13,15-16H2,1-6H3,(H,28,29)
InChIKeySVZORCIDQWLXHX-UHFFFAOYSA-N
MW460.64 g/mol
LogP5.50
Rot. Bonds11

About 2-[bis(2-methylpropyl)amino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid

2-[bis(2-methylpropyl)amino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid (PubChem CID 46292167) has the molecular formula C25H36N2O4S and a molecular weight of 460.64 g/mol. Its IUPAC name is 2-[bis(2-methylpropyl)amino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[bis(2-methylpropyl)amino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
PubChem CID46292167
Molecular FormulaC25H36N2O4S
Molecular Weight460.64 g/mol
Exact Mass460.24
IUPAC Name2-[bis(2-methylpropyl)amino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
SMILESCC(C)Cc1ccc(S(=O)(=O)Nc2ccc(N(CC(C)C)CC(C)C)c(C(=O)O)c2)cc1
InChIInChI=1S/C25H36N2O4S/c1-17(2)13-20-7-10-22(11-8-20)32(30,31)26-21-9-12-24(23(14-21)25(28)29)27(15-18(3)4)16-19(5)6/h7-12,14,17-19,26H,13,15-16H2,1-6H3,(H,28,29)
InChIKeySVZORCIDQWLXHX-UHFFFAOYSA-N
XLogP5.50
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.64
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[bis(2-methylpropyl)amino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic 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-[bis(2-methylpropyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid
CID 50766744
2-[bis(2-methylpropyl)amino]-5-(thiophen-2-ylsulfonylamino)benzoic acid
CID 46292162
2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 46292313
2-[bis(2-methylpropyl)amino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 50766745
5-(benzenesulfonamido)-2-(dibenzylamino)benzoic acid
CID 50766523
N-(4-chlorophenyl)-4-(2-methylpropyl)benzenesulfonamide
CID 22773341
2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 46292269
N-butan-2-yl-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]-2-piperazin-1-ylbenzamide
CID 46379635
5-(benzenesulfonamido)-2-[butyl(ethyl)amino]benzoic acid
CID 50766772
5-[(4-acetylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055131
2-(diethylamino)-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055375
2-[benzyl(butyl)amino]-5-[(4-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055281

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-methylpropyl)amino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid?
The IUPAC name of 2-[bis(2-methylpropyl)amino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid (CID 46292167) is 2-[bis(2-methylpropyl)amino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[bis(2-methylpropyl)amino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid?
The canonical SMILES for 2-[bis(2-methylpropyl)amino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid is CC(C)Cc1ccc(S(=O)(=O)Nc2ccc(N(CC(C)C)CC(C)C)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-[bis(2-methylpropyl)amino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid?
The InChIKey is SVZORCIDQWLXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O4S/c1-17(2)13-20-7-10-22(11-8-20)32(30,31)26-21-9-12-24(23(14-21)25(28)29)27(15-18(3)4)16-19(5)6/h7-12,14,17-19,26H,13,15-16H2,1-6H3,(H,28,29).
What are the key properties of 2-[bis(2-methylpropyl)amino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid?
2-[bis(2-methylpropyl)amino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid has a molecular weight of 460.64 g/mol, XLogP of 5.50, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-methylpropyl)amino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid is sourced from PubChem (CID 46292167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).