2-[(carboxymethylsulfamoylamino)methyl]-5-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid

C18H19N5O8S — CID 142578920

IUPAC2-[(carboxymethylsulfamoylamino)methyl]-5-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CNS(=O)(=O)NCC(=O)O)c(C(=O)O)c2)cc1
InChIInChI=1S/C18H19N5O8S/c19-18(20)23-12-4-1-10(2-5-12)17(28)31-13-6-3-11(14(7-13)16(26)27)8-21-32(29,30)22-9-15(24)25/h1-7,21-22H,8-9H2,(H,24,25)(H,26,27)(H4,19,20,23)
InChIKeyZVAFPGUIXFQVDD-UHFFFAOYSA-N
MW465.44 g/mol
LogP-0.48
Rot. Bonds10

About 2-[(carboxymethylsulfamoylamino)methyl]-5-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid

2-[(carboxymethylsulfamoylamino)methyl]-5-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid (PubChem CID 142578920) has the molecular formula C18H19N5O8S and a molecular weight of 465.44 g/mol. Its IUPAC name is 2-[(carboxymethylsulfamoylamino)methyl]-5-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid.

Molecular Properties

Compound Name2-[(carboxymethylsulfamoylamino)methyl]-5-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid
PubChem CID142578920
Molecular FormulaC18H19N5O8S
Molecular Weight465.44 g/mol
Exact Mass465.10
IUPAC Name2-[(carboxymethylsulfamoylamino)methyl]-5-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid
SMILESNC(N)=Nc1ccc(C(=O)Oc2ccc(CNS(=O)(=O)NCC(=O)O)c(C(=O)O)c2)cc1
InChIInChI=1S/C18H19N5O8S/c19-18(20)23-12-4-1-10(2-5-12)17(28)31-13-6-3-11(14(7-13)16(26)27)8-21-32(29,30)22-9-15(24)25/h1-7,21-22H,8-9H2,(H,24,25)(H,26,27)(H4,19,20,23)
InChIKeyZVAFPGUIXFQVDD-UHFFFAOYSA-N
XLogP-0.48
TPSA223.50 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.44
LogP ≤ 5-0.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]butanedioic acid
CID 155093641
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
4-[(2S)-2-carboxy-2-[[2-[2-chloro-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]amino]ethyl]benzoic acid
CID 71516565
(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 155093693
2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-(1,2-dicarboxyethylcarbamoyl)phenoxy]ethoxy]benzoyl]amino]butanedioic acid
CID 146540339
(2R)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]benzoyl]amino]butanedioic acid;dihydrochloride
CID 146540431
(2S)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]methylsulfamoyl-methylamino]butanedioic acid
CID 142578987
methanesulfonic acid;(4-sulfamoylphenyl) 4-(diaminomethylideneamino)benzoate
CID 10342645
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
(2R)-2-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[3-[[(1R)-1,2-dicarboxyethyl]amino]-3-oxopropyl]phenoxy]ethoxy]ethoxy]phenyl]propanoylamino]butanedioic acid
CID 146540385
(2R)-2-[[4-[4-(diaminomethylideneamino)benzoyl]oxy-2-[2-[2-[5-[4-(diaminomethylideneamino)benzoyl]oxy-2-[[(1R)-1,2-dicarboxyethyl]carbamoyl]phenoxy]ethoxy]ethoxy]benzoyl]amino]butanedioic acid;dihydrochloride
CID 146540413

Frequently Asked Questions

What is the IUPAC name of 2-[(carboxymethylsulfamoylamino)methyl]-5-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid?
The IUPAC name of 2-[(carboxymethylsulfamoylamino)methyl]-5-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid (CID 142578920) is 2-[(carboxymethylsulfamoylamino)methyl]-5-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid.
What is the SMILES notation for 2-[(carboxymethylsulfamoylamino)methyl]-5-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid?
The canonical SMILES for 2-[(carboxymethylsulfamoylamino)methyl]-5-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid is NC(N)=Nc1ccc(C(=O)Oc2ccc(CNS(=O)(=O)NCC(=O)O)c(C(=O)O)c2)cc1.
What is the InChIKey of 2-[(carboxymethylsulfamoylamino)methyl]-5-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid?
The InChIKey is ZVAFPGUIXFQVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O8S/c19-18(20)23-12-4-1-10(2-5-12)17(28)31-13-6-3-11(14(7-13)16(26)27)8-21-32(29,30)22-9-15(24)25/h1-7,21-22H,8-9H2,(H,24,25)(H,26,27)(H4,19,20,23).
What are the key properties of 2-[(carboxymethylsulfamoylamino)methyl]-5-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid?
2-[(carboxymethylsulfamoylamino)methyl]-5-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid has a molecular weight of 465.44 g/mol, XLogP of -0.48, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(carboxymethylsulfamoylamino)methyl]-5-[4-(diaminomethylideneamino)benzoyl]oxybenzoic acid is sourced from PubChem (CID 142578920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).