2-[benzyl(butyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid

C25H28N2O4S — CID 50766736

IUPAC2-[benzyl(butyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid
SMILESCCCCN(Cc1ccccc1)c1ccc(NS(=O)(=O)c2cccc(C)c2)cc1C(=O)O
InChIInChI=1S/C25H28N2O4S/c1-3-4-15-27(18-20-10-6-5-7-11-20)24-14-13-21(17-23(24)25(28)29)26-32(30,31)22-12-8-9-19(2)16-22/h5-14,16-17,26H,3-4,15,18H2,1-2H3,(H,28,29)
InChIKeyVQVDRCBBOBNTDJ-UHFFFAOYSA-N
MW452.58 g/mol
LogP5.30
Rot. Bonds10

About 2-[benzyl(butyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid

2-[benzyl(butyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 50766736) has the molecular formula C25H28N2O4S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[benzyl(butyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[benzyl(butyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid
PubChem CID50766736
Molecular FormulaC25H28N2O4S
Molecular Weight452.58 g/mol
Exact Mass452.18
IUPAC Name2-[benzyl(butyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid
SMILESCCCCN(Cc1ccccc1)c1ccc(NS(=O)(=O)c2cccc(C)c2)cc1C(=O)O
InChIInChI=1S/C25H28N2O4S/c1-3-4-15-27(18-20-10-6-5-7-11-20)24-14-13-21(17-23(24)25(28)29)26-32(30,31)22-12-8-9-19(2)16-22/h5-14,16-17,26H,3-4,15,18H2,1-2H3,(H,28,29)
InChIKeyVQVDRCBBOBNTDJ-UHFFFAOYSA-N
XLogP5.30
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.58
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl(butyl)amino]-5-[(4-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055281
5-(benzenesulfonamido)-2-[butyl(ethyl)amino]benzoic acid
CID 50766772
2-[butyl(methyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054998
5-(benzenesulfonamido)-2-(dibenzylamino)benzoic acid
CID 50766523
2-(diethylamino)-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055369
2-[benzyl(ethyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054939
2-[benzyl(ethyl)amino]-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid
CID 50766424
2-[benzyl(ethyl)amino]-5-[(3-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054311
2-[benzyl(ethyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
CID 50766428
2-(dipropylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055120
2-[benzyl(butyl)amino]-5-[(3-fluorophenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054681
2-(diethylamino)-5-[(3-fluorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055361

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(butyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[benzyl(butyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid (CID 50766736) is 2-[benzyl(butyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[benzyl(butyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[benzyl(butyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid is CCCCN(Cc1ccccc1)c1ccc(NS(=O)(=O)c2cccc(C)c2)cc1C(=O)O.
What is the InChIKey of 2-[benzyl(butyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is VQVDRCBBOBNTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4S/c1-3-4-15-27(18-20-10-6-5-7-11-20)24-14-13-21(17-23(24)25(28)29)26-32(30,31)22-12-8-9-19(2)16-22/h5-14,16-17,26H,3-4,15,18H2,1-2H3,(H,28,29).
What are the key properties of 2-[benzyl(butyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid?
2-[benzyl(butyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 452.58 g/mol, XLogP of 5.30, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(butyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50766736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).