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

C23H32N2O5S — CID 50766744

IUPAC2-[bis(2-methylpropyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(N(CC(C)C)CC(C)C)c(C(=O)O)c2)cc1
InChIInChI=1S/C23H32N2O5S/c1-6-30-19-8-10-20(11-9-19)31(28,29)24-18-7-12-22(21(13-18)23(26)27)25(14-16(2)3)15-17(4)5/h7-13,16-17,24H,6,14-15H2,1-5H3,(H,26,27)
InChIKeyVMKDNGAWZKCWHZ-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.70
Rot. Bonds11

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

2-[bis(2-methylpropyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid (PubChem CID 50766744) has the molecular formula C23H32N2O5S and a molecular weight of 448.59 g/mol. Its IUPAC name is 2-[bis(2-methylpropyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[bis(2-methylpropyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid
PubChem CID50766744
Molecular FormulaC23H32N2O5S
Molecular Weight448.59 g/mol
Exact Mass448.20
IUPAC Name2-[bis(2-methylpropyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid
SMILESCCOc1ccc(S(=O)(=O)Nc2ccc(N(CC(C)C)CC(C)C)c(C(=O)O)c2)cc1
InChIInChI=1S/C23H32N2O5S/c1-6-30-19-8-10-20(11-9-19)31(28,29)24-18-7-12-22(21(13-18)23(26)27)25(14-16(2)3)15-17(4)5/h7-13,16-17,24H,6,14-15H2,1-5H3,(H,26,27)
InChIKeyVMKDNGAWZKCWHZ-UHFFFAOYSA-N
XLogP4.70
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(2-methylpropyl)amino]-5-[[4-(2-methylpropyl)phenyl]sulfonylamino]benzoic acid
CID 46292167
2-carboxy-4-[(4-ethoxyphenyl)sulfonylamino]phenolate
CID 54710151
2-[benzyl(methyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055092
2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 46292269
2-[bis(2-methylpropyl)amino]-5-(thiophen-2-ylsulfonylamino)benzoic acid
CID 46292162
4-[(4-ethoxyphenyl)sulfamoyl]-N-methyl-N-(2-methylpropyl)benzamide
CID 134063378
2-chloro-5-[(4-ethoxyphenyl)sulfonylamino]benzamide
CID 35546601
2-[4-[(4-ethoxyphenyl)sulfonylamino]phenoxy]acetic acid
CID 1260151
4-ethoxy-N-naphthalen-2-ylbenzenesulfonamide
CID 7938656
4-ethoxy-N-(4-methoxyphenyl)benzenesulfonamide
CID 4202178
2-[butyl(ethyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53024735
2-carboxy-4-[(4-methoxyphenyl)sulfonylamino]phenolate
CID 54710152

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-methylpropyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[bis(2-methylpropyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid (CID 50766744) is 2-[bis(2-methylpropyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[bis(2-methylpropyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[bis(2-methylpropyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid is CCOc1ccc(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-ethoxyphenyl)sulfonylamino]benzoic acid?
The InChIKey is VMKDNGAWZKCWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O5S/c1-6-30-19-8-10-20(11-9-19)31(28,29)24-18-7-12-22(21(13-18)23(26)27)25(14-16(2)3)15-17(4)5/h7-13,16-17,24H,6,14-15H2,1-5H3,(H,26,27).
What are the key properties of 2-[bis(2-methylpropyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid?
2-[bis(2-methylpropyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid has a molecular weight of 448.59 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-methylpropyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50766744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).