5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid

C25H32N4O4S — CID 50766921

IUPAC5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N(C)CCCc3c(C)nn(C)c3C)c(C(=O)O)c2)cc1C
InChIInChI=1S/C25H32N4O4S/c1-16-9-11-21(14-17(16)2)34(32,33)27-20-10-12-24(23(15-20)25(30)31)28(5)13-7-8-22-18(3)26-29(6)19(22)4/h9-12,14-15,27H,7-8,13H2,1-6H3,(H,30,31)
InChIKeyXLOHOBAOBWZQLP-UHFFFAOYSA-N
MW484.62 g/mol
LogP4.22
Rot. Bonds9

About 5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid

5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid (PubChem CID 50766921) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is 5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid.

Molecular Properties

Compound Name5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid
PubChem CID50766921
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Name5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N(C)CCCc3c(C)nn(C)c3C)c(C(=O)O)c2)cc1C
InChIInChI=1S/C25H32N4O4S/c1-16-9-11-21(14-17(16)2)34(32,33)27-20-10-12-24(23(15-20)25(30)31)28(5)13-7-8-22-18(3)26-29(6)19(22)4/h9-12,14-15,27H,7-8,13H2,1-6H3,(H,30,31)
InChIKeyXLOHOBAOBWZQLP-UHFFFAOYSA-N
XLogP4.22
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055449
5-[(4-ethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid
CID 50766927
5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid
CID 50766939
5-[(2,5-difluorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055456
5-[(2-chlorophenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055462
3-[(3,5-dimethylphenyl)sulfonylamino]-4-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid
CID 50767181
2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 50766944
5-[(2-chlorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid
CID 50807034
5-[(3,4-difluorophenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid
CID 53056884
5-[(3,5-dimethylphenyl)sulfonylamino]-6-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]pyridine-3-carboxylic acid
CID 53004845
5-[(4-fluorobenzoyl)amino]-2-[methyl-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146065554
2-[butyl(methyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054997

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid?
The IUPAC name of 5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid (CID 50766921) is 5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid.
What is the SMILES notation for 5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid?
The canonical SMILES for 5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid is Cc1ccc(S(=O)(=O)Nc2ccc(N(C)CCCc3c(C)nn(C)c3C)c(C(=O)O)c2)cc1C.
What is the InChIKey of 5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid?
The InChIKey is XLOHOBAOBWZQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-16-9-11-21(14-17(16)2)34(32,33)27-20-10-12-24(23(15-20)25(30)31)28(5)13-7-8-22-18(3)26-29(6)19(22)4/h9-12,14-15,27H,7-8,13H2,1-6H3,(H,30,31).
What are the key properties of 5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid?
5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid has a molecular weight of 484.62 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethylphenyl)sulfonylamino]-2-[methyl-[3-(1,3,5-trimethylpyrazol-4-yl)propyl]amino]benzoic acid is sourced from PubChem (CID 50766921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).