methyl 3,4-diamino-2,5-bis[(4-methylphenyl)sulfonylamino]benzoate

C22H24N4O6S2 — CID 118497707

IUPACmethyl 3,4-diamino-2,5-bis[(4-methylphenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)c(N)c(N)c1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H24N4O6S2/c1-13-4-8-15(9-5-13)33(28,29)25-18-12-17(22(27)32-3)21(20(24)19(18)23)26-34(30,31)16-10-6-14(2)7-11-16/h4-12,25-26H,23-24H2,1-3H3
InChIKeyKRHBUJNKMJBMMX-UHFFFAOYSA-N
MW504.59 g/mol
LogP2.86
Rot. Bonds7

About methyl 3,4-diamino-2,5-bis[(4-methylphenyl)sulfonylamino]benzoate

methyl 3,4-diamino-2,5-bis[(4-methylphenyl)sulfonylamino]benzoate (PubChem CID 118497707) has the molecular formula C22H24N4O6S2 and a molecular weight of 504.59 g/mol. Its IUPAC name is methyl 3,4-diamino-2,5-bis[(4-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 3,4-diamino-2,5-bis[(4-methylphenyl)sulfonylamino]benzoate
PubChem CID118497707
Molecular FormulaC22H24N4O6S2
Molecular Weight504.59 g/mol
Exact Mass504.11
IUPAC Namemethyl 3,4-diamino-2,5-bis[(4-methylphenyl)sulfonylamino]benzoate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)c(N)c(N)c1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H24N4O6S2/c1-13-4-8-15(9-5-13)33(28,29)25-18-12-17(22(27)32-3)21(20(24)19(18)23)26-34(30,31)16-10-6-14(2)7-11-16/h4-12,25-26H,23-24H2,1-3H3
InChIKeyKRHBUJNKMJBMMX-UHFFFAOYSA-N
XLogP2.86
TPSA170.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2,3-difluoro-4-[(4-methylphenyl)sulfonylamino]benzoate
CID 169372369
methyl 4-fluoro-5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 169372761
ethane;methyl 3,4-bis[(4-methylphenyl)sulfonylamino]benzoate
CID 144649558
methyl 3-chloro-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 169373285
ethyl 5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 150114167
methyl 2,4-dichloro-3-[(4-methylphenyl)sulfonylamino]benzoate
CID 169371636
methyl 2,4-dimethoxy-3-[(4-methylphenyl)sulfonylamino]benzoate
CID 139249633
methyl 1-[(4-methylphenyl)sulfonylamino]naphthalene-2-carboxylate
CID 169372846
methyl 4-[(4-aminophenyl)sulfonylamino]-3-[(4-methylphenyl)sulfonylmethyl]benzoate
CID 158009702
methyl 2-methyl-3-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate
CID 2980517
methyl 2-[4-[(4-methylphenyl)sulfonylamino]anilino]benzoate
CID 112988470
methyl 5-[3-ethenyl-4-[(4-methylphenyl)sulfonylamino]phenoxy]-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 59566200

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-diamino-2,5-bis[(4-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 3,4-diamino-2,5-bis[(4-methylphenyl)sulfonylamino]benzoate (CID 118497707) is methyl 3,4-diamino-2,5-bis[(4-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 3,4-diamino-2,5-bis[(4-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 3,4-diamino-2,5-bis[(4-methylphenyl)sulfonylamino]benzoate is COC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2)c(N)c(N)c1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3,4-diamino-2,5-bis[(4-methylphenyl)sulfonylamino]benzoate?
The InChIKey is KRHBUJNKMJBMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O6S2/c1-13-4-8-15(9-5-13)33(28,29)25-18-12-17(22(27)32-3)21(20(24)19(18)23)26-34(30,31)16-10-6-14(2)7-11-16/h4-12,25-26H,23-24H2,1-3H3.
What are the key properties of methyl 3,4-diamino-2,5-bis[(4-methylphenyl)sulfonylamino]benzoate?
methyl 3,4-diamino-2,5-bis[(4-methylphenyl)sulfonylamino]benzoate has a molecular weight of 504.59 g/mol, XLogP of 2.86, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-diamino-2,5-bis[(4-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 118497707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).