3,4-dimethyl-5-[[3-(phenylcarbamoylamino)phenyl]sulfamoyl]benzoic acid

C22H21N3O5S — CID 24622089

IUPAC3,4-dimethyl-5-[[3-(phenylcarbamoylamino)phenyl]sulfamoyl]benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)c1C
InChIInChI=1S/C22H21N3O5S/c1-14-11-16(21(26)27)12-20(15(14)2)31(29,30)25-19-10-6-9-18(13-19)24-22(28)23-17-7-4-3-5-8-17/h3-13,25H,1-2H3,(H,26,27)(H2,23,24,28)
InChIKeyVWLNYXRKEWYXPU-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.45
Rot. Bonds6

About 3,4-dimethyl-5-[[3-(phenylcarbamoylamino)phenyl]sulfamoyl]benzoic acid

3,4-dimethyl-5-[[3-(phenylcarbamoylamino)phenyl]sulfamoyl]benzoic acid (PubChem CID 24622089) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is 3,4-dimethyl-5-[[3-(phenylcarbamoylamino)phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3,4-dimethyl-5-[[3-(phenylcarbamoylamino)phenyl]sulfamoyl]benzoic acid
PubChem CID24622089
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name3,4-dimethyl-5-[[3-(phenylcarbamoylamino)phenyl]sulfamoyl]benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)c1C
InChIInChI=1S/C22H21N3O5S/c1-14-11-16(21(26)27)12-20(15(14)2)31(29,30)25-19-10-6-9-18(13-19)24-22(28)23-17-7-4-3-5-8-17/h3-13,25H,1-2H3,(H,26,27)(H2,23,24,28)
InChIKeyVWLNYXRKEWYXPU-UHFFFAOYSA-N
XLogP4.45
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dimethyl-5-[(3-nitrophenyl)sulfamoyl]benzoic acid
CID 886334
1-[3-[(2,5-dimethylthiophen-3-yl)sulfonylamino]phenyl]-3-phenylurea
CID 31075764
3-[[3-(cyclopropylcarbamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
CID 22109123
1-[3-[(3-chloro-2-hydroxyphenyl)sulfonylamino]phenyl]-3-phenylurea
CID 138041549
3-[(2-fluorophenyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 805440
3,4-dimethyl-5-[(4-sulfamoylphenyl)sulfamoyl]benzoic acid
CID 7516340
1-phenyl-3-[3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]phenyl]urea
CID 25348337
3,4-dimethyl-N-[4-(phenylcarbamoylamino)phenyl]-5-sulfamoylbenzamide
CID 166201010
3-[[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
CID 24654087
3-[(3,5-dimethoxyphenyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 7516474
3-[[4-(dimethylsulfamoyl)phenyl]sulfamoyl]-4,5-dimethylbenzoic acid
CID 7516597
1-[3-[(2-nitrophenyl)sulfonylamino]phenyl]-3-phenylurea
CID 31075653

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-[[3-(phenylcarbamoylamino)phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 3,4-dimethyl-5-[[3-(phenylcarbamoylamino)phenyl]sulfamoyl]benzoic acid (CID 24622089) is 3,4-dimethyl-5-[[3-(phenylcarbamoylamino)phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3,4-dimethyl-5-[[3-(phenylcarbamoylamino)phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3,4-dimethyl-5-[[3-(phenylcarbamoylamino)phenyl]sulfamoyl]benzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)Nc2cccc(NC(=O)Nc3ccccc3)c2)c1C.
What is the InChIKey of 3,4-dimethyl-5-[[3-(phenylcarbamoylamino)phenyl]sulfamoyl]benzoic acid?
The InChIKey is VWLNYXRKEWYXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-14-11-16(21(26)27)12-20(15(14)2)31(29,30)25-19-10-6-9-18(13-19)24-22(28)23-17-7-4-3-5-8-17/h3-13,25H,1-2H3,(H,26,27)(H2,23,24,28).
What are the key properties of 3,4-dimethyl-5-[[3-(phenylcarbamoylamino)phenyl]sulfamoyl]benzoic acid?
3,4-dimethyl-5-[[3-(phenylcarbamoylamino)phenyl]sulfamoyl]benzoic acid has a molecular weight of 439.49 g/mol, XLogP of 4.45, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-[[3-(phenylcarbamoylamino)phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 24622089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).