3-[[[2-(4-hydroxyanilino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide

C17H15N3O5S — CID 11997157

IUPAC3-[[[2-(4-hydroxyanilino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(CNc2c(Nc3ccc(O)cc3)c(=O)c2=O)c1
InChIInChI=1S/C17H15N3O5S/c18-26(24,25)13-3-1-2-10(8-13)9-19-14-15(17(23)16(14)22)20-11-4-6-12(21)7-5-11/h1-8,19-21H,9H2,(H2,18,24,25)
InChIKeyNVXFHOCBEBMFND-UHFFFAOYSA-N
MW373.39 g/mol
LogP0.99
Rot. Bonds6

About 3-[[[2-(4-hydroxyanilino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide

3-[[[2-(4-hydroxyanilino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide (PubChem CID 11997157) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is 3-[[[2-(4-hydroxyanilino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[[[2-(4-hydroxyanilino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide
PubChem CID11997157
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC Name3-[[[2-(4-hydroxyanilino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(CNc2c(Nc3ccc(O)cc3)c(=O)c2=O)c1
InChIInChI=1S/C17H15N3O5S/c18-26(24,25)13-3-1-2-10(8-13)9-19-14-15(17(23)16(14)22)20-11-4-6-12(21)7-5-11/h1-8,19-21H,9H2,(H2,18,24,25)
InChIKeyNVXFHOCBEBMFND-UHFFFAOYSA-N
XLogP0.99
TPSA138.59 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

3-[(4-cyanoanilino)methyl]benzenesulfonamide
CID 122157812
3-(3H-benzimidazol-5-ylamino)-4-[(3-methylsulfonylphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 87746522
3-[(3-hydroxyphenyl)methylamino]-4-(4-hydroxy-3-pyrazol-1-ylanilino)cyclobut-3-ene-1,2-dione
CID 87749704
3-[[(5-hydroxy-2-pyridinyl)methylamino]methyl]benzenesulfonamide
CID 79783825
3-(3-ethyl-4-hydroxyanilino)-4-[(3-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 11995668
4-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide
CID 87745096
3-[[(2,3-dihydroxyphenyl)methylamino]methyl]benzenesulfonamide
CID 61319103
3-(hydroxymethyl)benzenesulfonamide
CID 23133799
2-amino-2-methyl-N-[(3-sulfamoylphenyl)methyl]propanamide
CID 61265020
3-[(ethylsulfonylamino)methyl]benzenesulfonamide
CID 47337146
4-[(3-hydroxyphenyl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 43682539
2-hydroxyethyl N-[(3-sulfamoylphenyl)methyl]carbamate
CID 79349048

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(4-hydroxyanilino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 3-[[[2-(4-hydroxyanilino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide (CID 11997157) is 3-[[[2-(4-hydroxyanilino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 3-[[[2-(4-hydroxyanilino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 3-[[[2-(4-hydroxyanilino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide is NS(=O)(=O)c1cccc(CNc2c(Nc3ccc(O)cc3)c(=O)c2=O)c1.
What is the InChIKey of 3-[[[2-(4-hydroxyanilino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide?
The InChIKey is NVXFHOCBEBMFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c18-26(24,25)13-3-1-2-10(8-13)9-19-14-15(17(23)16(14)22)20-11-4-6-12(21)7-5-11/h1-8,19-21H,9H2,(H2,18,24,25).
What are the key properties of 3-[[[2-(4-hydroxyanilino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide?
3-[[[2-(4-hydroxyanilino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide has a molecular weight of 373.39 g/mol, XLogP of 0.99, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(4-hydroxyanilino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 11997157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).