3-(3H-benzimidazol-5-ylamino)-4-[(3-methylsulfonylphenyl)methylamino]cyclobut-3-ene-1,2-dione

C19H16N4O4S — CID 87746522

IUPAC3-(3H-benzimidazol-5-ylamino)-4-[(3-methylsulfonylphenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCS(=O)(=O)c1cccc(CNc2c(Nc3ccc4nc[nH]c4c3)c(=O)c2=O)c1
InChIInChI=1S/C19H16N4O4S/c1-28(26,27)13-4-2-3-11(7-13)9-20-16-17(19(25)18(16)24)23-12-5-6-14-15(8-12)22-10-21-14/h2-8,10,20,23H,9H2,1H3,(H,21,22)
InChIKeyDJRPDYQOQQNVDJ-UHFFFAOYSA-N
MW396.43 g/mol
LogP1.92
Rot. Bonds6

About 3-(3H-benzimidazol-5-ylamino)-4-[(3-methylsulfonylphenyl)methylamino]cyclobut-3-ene-1,2-dione

3-(3H-benzimidazol-5-ylamino)-4-[(3-methylsulfonylphenyl)methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 87746522) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-ylamino)-4-[(3-methylsulfonylphenyl)methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-ylamino)-4-[(3-methylsulfonylphenyl)methylamino]cyclobut-3-ene-1,2-dione
PubChem CID87746522
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Name3-(3H-benzimidazol-5-ylamino)-4-[(3-methylsulfonylphenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCS(=O)(=O)c1cccc(CNc2c(Nc3ccc4nc[nH]c4c3)c(=O)c2=O)c1
InChIInChI=1S/C19H16N4O4S/c1-28(26,27)13-4-2-3-11(7-13)9-20-16-17(19(25)18(16)24)23-12-5-6-14-15(8-12)22-10-21-14/h2-8,10,20,23H,9H2,1H3,(H,21,22)
InChIKeyDJRPDYQOQQNVDJ-UHFFFAOYSA-N
XLogP1.92
TPSA121.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-acetylphenyl)methylamino]-4-(3H-benzimidazol-5-ylamino)cyclobut-3-ene-1,2-dione
CID 87746631
4-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide
CID 87745096
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-[(4-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 87697335
3-(3H-benzimidazol-5-ylamino)-4-[(3-oxo-4H-quinoxalin-6-yl)methylamino]cyclobut-3-ene-1,2-dione
CID 59807490
N-[2-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenoxy]ethyl]acetamide
CID 59807469
3-(3H-benzimidazol-5-ylamino)-4-[(2-chloro-3-hydroxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 87745319
3-(3H-benzimidazol-5-ylamino)-4-[(2-fluoro-5-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 87745573
N-benzyl-3H-benzimidazol-5-amine
CID 53441479
3-[[[2-(4-hydroxyanilino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzenesulfonamide
CID 11997157
6-(4-methylsulfonylphenyl)-1H-benzimidazole
CID 39830614
3-chloro-N-[5-[[2-[[3-(methanesulfonamido)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]benzamide
CID 50913183

Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-5-ylamino)-4-[(3-methylsulfonylphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3H-benzimidazol-5-ylamino)-4-[(3-methylsulfonylphenyl)methylamino]cyclobut-3-ene-1,2-dione (CID 87746522) is 3-(3H-benzimidazol-5-ylamino)-4-[(3-methylsulfonylphenyl)methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3H-benzimidazol-5-ylamino)-4-[(3-methylsulfonylphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3H-benzimidazol-5-ylamino)-4-[(3-methylsulfonylphenyl)methylamino]cyclobut-3-ene-1,2-dione is CS(=O)(=O)c1cccc(CNc2c(Nc3ccc4nc[nH]c4c3)c(=O)c2=O)c1.
What is the InChIKey of 3-(3H-benzimidazol-5-ylamino)-4-[(3-methylsulfonylphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is DJRPDYQOQQNVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S/c1-28(26,27)13-4-2-3-11(7-13)9-20-16-17(19(25)18(16)24)23-12-5-6-14-15(8-12)22-10-21-14/h2-8,10,20,23H,9H2,1H3,(H,21,22).
What are the key properties of 3-(3H-benzimidazol-5-ylamino)-4-[(3-methylsulfonylphenyl)methylamino]cyclobut-3-ene-1,2-dione?
3-(3H-benzimidazol-5-ylamino)-4-[(3-methylsulfonylphenyl)methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 396.43 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-5-ylamino)-4-[(3-methylsulfonylphenyl)methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87746522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).