4-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide

C18H15N5O4S — CID 87745096

IUPAC4-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNc2c(Nc3ccc4nc[nH]c4c3)c(=O)c2=O)cc1
InChIInChI=1S/C18H15N5O4S/c19-28(26,27)12-4-1-10(2-5-12)8-20-15-16(18(25)17(15)24)23-11-3-6-13-14(7-11)22-9-21-13/h1-7,9,20,23H,8H2,(H,21,22)(H2,19,26,27)
InChIKeyUKYKONQMQIADOZ-UHFFFAOYSA-N
MW397.42 g/mol
LogP1.16
Rot. Bonds6

About 4-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide

4-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide (PubChem CID 87745096) has the molecular formula C18H15N5O4S and a molecular weight of 397.42 g/mol. Its IUPAC name is 4-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide
PubChem CID87745096
Molecular FormulaC18H15N5O4S
Molecular Weight397.42 g/mol
Exact Mass397.08
IUPAC Name4-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNc2c(Nc3ccc4nc[nH]c4c3)c(=O)c2=O)cc1
InChIInChI=1S/C18H15N5O4S/c19-28(26,27)12-4-1-10(2-5-12)8-20-15-16(18(25)17(15)24)23-11-3-6-13-14(7-11)22-9-21-13/h1-7,9,20,23H,8H2,(H,21,22)(H2,19,26,27)
InChIKeyUKYKONQMQIADOZ-UHFFFAOYSA-N
XLogP1.16
TPSA147.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide with MolForge

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Related Compounds

3-(3H-benzimidazol-5-ylamino)-4-[(4-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 87697335
3-(3H-benzimidazol-5-ylamino)-4-[(3-methylsulfonylphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 87746522
3-(3H-benzimidazol-5-ylamino)-4-[(3-oxo-4H-quinoxalin-6-yl)methylamino]cyclobut-3-ene-1,2-dione
CID 59807490
3-[(3-acetylphenyl)methylamino]-4-(3H-benzimidazol-5-ylamino)cyclobut-3-ene-1,2-dione
CID 87746631
3-(3H-benzimidazol-5-ylamino)-4-[(2-chloro-3-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 87745319
methyl N-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenyl]carbamate
CID 87746404
3-(3H-benzimidazol-5-ylamino)-4-[(2-fluoro-5-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 87745573
N-[2-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenoxy]ethyl]acetamide
CID 59807469
N'-(3H-benzimidazol-5-yl)-N-[2-(4-sulfamoylphenyl)ethyl]oxamide
CID 108529242
N-benzyl-3H-benzimidazol-5-amine
CID 53441479
3-[[[2-(4-hydroxyanilino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide
CID 11997157
6-(3H-benzimidazol-5-ylamino)-1H-1,3,5-triazine-2,4-dione
CID 146541479

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide (CID 87745096) is 4-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CNc2c(Nc3ccc4nc[nH]c4c3)c(=O)c2=O)cc1.
What is the InChIKey of 4-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide?
The InChIKey is UKYKONQMQIADOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O4S/c19-28(26,27)12-4-1-10(2-5-12)8-20-15-16(18(25)17(15)24)23-11-3-6-13-14(7-11)22-9-21-13/h1-7,9,20,23H,8H2,(H,21,22)(H2,19,26,27).
What are the key properties of 4-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide?
4-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide has a molecular weight of 397.42 g/mol, XLogP of 1.16, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 87745096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).