4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)sulfonylamino]benzoic acid

C22H30N2O4S — CID 50767012

IUPAC4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1cccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N(CC(C)C)CC(C)C)c1
InChIInChI=1S/C22H30N2O4S/c1-15(2)13-24(14-16(3)4)21-10-9-18(22(25)26)12-20(21)23-29(27,28)19-8-6-7-17(5)11-19/h6-12,15-16,23H,13-14H2,1-5H3,(H,25,26)
InChIKeyVYZTXMYVRGLVQG-UHFFFAOYSA-N
MW418.56 g/mol
LogP4.61
Rot. Bonds9

About 4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)sulfonylamino]benzoic acid

4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 50767012) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is 4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)sulfonylamino]benzoic acid
PubChem CID50767012
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1cccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N(CC(C)C)CC(C)C)c1
InChIInChI=1S/C22H30N2O4S/c1-15(2)13-24(14-16(3)4)21-10-9-18(22(25)26)12-20(21)23-29(27,28)19-8-6-7-17(5)11-19/h6-12,15-16,23H,13-14H2,1-5H3,(H,25,26)
InChIKeyVYZTXMYVRGLVQG-UHFFFAOYSA-N
XLogP4.61
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[bis(2-methylpropyl)amino]-3-[(3-methylbenzoyl)amino]benzoic acid
CID 53052961
4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50767053
6-[bis(2-methylpropyl)amino]-5-[(3,5-dimethylphenyl)sulfonylamino]pyridine-3-carboxylic acid
CID 53004833
4-(diethylamino)-3-[(4-ethylphenyl)sulfonylamino]benzoic acid
CID 50766989
3-[(2,5-dimethylphenyl)sulfonylamino]-4-(dipropylamino)benzoic acid
CID 50767094
6-[(3-methylphenyl)sulfonylamino]pyridine-2-carboxylic acid
CID 5263728
3-[(2-chloro-5-methylphenyl)sulfamoyl]benzoic acid
CID 103768285
4-[bis(2-methylpropyl)amino]-3-(thiophene-2-carbonylamino)benzoic acid
CID 53052986
4-[2-[2-[(3-methylphenyl)sulfonylamino]phenoxy]ethoxy]benzoic acid
CID 68692437
3-[(3-methylphenyl)sulfonylamino]-4-morpholin-4-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 146074114
N-(3-methylbutyl)-N-[2-[(3-methylphenyl)sulfonylamino]ethyl]acetamide
CID 113056912
4-[benzyl(methyl)amino]-3-[(2,5-dimethylphenyl)sulfonylamino]benzoic acid
CID 50767116

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)sulfonylamino]benzoic acid (CID 50767012) is 4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)sulfonylamino]benzoic acid is Cc1cccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2N(CC(C)C)CC(C)C)c1.
What is the InChIKey of 4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is VYZTXMYVRGLVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-15(2)13-24(14-16(3)4)21-10-9-18(22(25)26)12-20(21)23-29(27,28)19-8-6-7-17(5)11-19/h6-12,15-16,23H,13-14H2,1-5H3,(H,25,26).
What are the key properties of 4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)sulfonylamino]benzoic acid?
4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 418.56 g/mol, XLogP of 4.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-methylpropyl)amino]-3-[(3-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50767012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).