2-[bis(2-methylpropyl)amino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid

C22H29FN2O4S — CID 50766745

IUPAC2-[bis(2-methylpropyl)amino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(F)cc1S(=O)(=O)Nc1ccc(N(CC(C)C)CC(C)C)c(C(=O)O)c1
InChIInChI=1S/C22H29FN2O4S/c1-14(2)12-25(13-15(3)4)20-9-8-18(11-19(20)22(26)27)24-30(28,29)21-10-17(23)7-6-16(21)5/h6-11,14-15,24H,12-13H2,1-5H3,(H,26,27)
InChIKeyDENQWXDHXPSJJR-UHFFFAOYSA-N
MW436.55 g/mol
LogP4.75
Rot. Bonds9

About 2-[bis(2-methylpropyl)amino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid

2-[bis(2-methylpropyl)amino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 50766745) has the molecular formula C22H29FN2O4S and a molecular weight of 436.55 g/mol. Its IUPAC name is 2-[bis(2-methylpropyl)amino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[bis(2-methylpropyl)amino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
PubChem CID50766745
Molecular FormulaC22H29FN2O4S
Molecular Weight436.55 g/mol
Exact Mass436.18
IUPAC Name2-[bis(2-methylpropyl)amino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(F)cc1S(=O)(=O)Nc1ccc(N(CC(C)C)CC(C)C)c(C(=O)O)c1
InChIInChI=1S/C22H29FN2O4S/c1-14(2)12-25(13-15(3)4)20-9-8-18(11-19(20)22(26)27)24-30(28,29)21-10-17(23)7-6-16(21)5/h6-11,14-15,24H,12-13H2,1-5H3,(H,26,27)
InChIKeyDENQWXDHXPSJJR-UHFFFAOYSA-N
XLogP4.75
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.75
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-(diethylamino)-5-[(2,5-difluorophenyl)sulfonylamino]benzoic acid
CID 50766693
2-[bis(2-methylpropyl)amino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 46292167
2-[bis(2-methylpropyl)amino]-5-(thiophen-2-ylsulfonylamino)benzoic acid
CID 46292162
2-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl-methylamino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 50766944
2-[bis(2-methylpropyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid
CID 50766744
2-(azocan-1-yl)-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 46292221
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[methyl-[(5-methyl-2-propylpyrazol-3-yl)methyl]amino]benzoic acid
CID 50766824
5-[(5-fluoro-2-methylphenyl)sulfonylamino]-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid
CID 50766248
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 50766053
2-[bis(2-methylpropyl)amino]-5-[(2-methylphenyl)sulfonylamino]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146054634
2-[benzyl(ethyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid
CID 50766428
5-[(2,5-difluorophenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid
CID 46292317

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-methylpropyl)amino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[bis(2-methylpropyl)amino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid (CID 50766745) is 2-[bis(2-methylpropyl)amino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[bis(2-methylpropyl)amino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[bis(2-methylpropyl)amino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid is Cc1ccc(F)cc1S(=O)(=O)Nc1ccc(N(CC(C)C)CC(C)C)c(C(=O)O)c1.
What is the InChIKey of 2-[bis(2-methylpropyl)amino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is DENQWXDHXPSJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2O4S/c1-14(2)12-25(13-15(3)4)20-9-8-18(11-19(20)22(26)27)24-30(28,29)21-10-17(23)7-6-16(21)5/h6-11,14-15,24H,12-13H2,1-5H3,(H,26,27).
What are the key properties of 2-[bis(2-methylpropyl)amino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid?
2-[bis(2-methylpropyl)amino]-5-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 436.55 g/mol, XLogP of 4.75, 9 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-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50766745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).