[4-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]phenyl]sulfonyl-(4-methylpyrimidin-2-yl)azanide

C20H18N6O3S2 — CID 2172563

IUPAC[4-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]phenyl]sulfonyl-(4-methylpyrimidin-2-yl)azanide
SMILESCc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3[nH]c4ccccc4[nH+]3)cc2)n1
InChIInChI=1S/C20H18N6O3S2/c1-13-10-11-21-19(22-13)26-31(28,29)15-8-6-14(7-9-15)23-18(27)12-30-20-24-16-4-2-3-5-17(16)25-20/h2-11H,12H2,1H3,(H3,21,22,23,24,25,26,27)
InChIKeyYDVOSFNBEXWEDW-UHFFFAOYSA-N
MW454.54 g/mol
LogP3.21
Rot. Bonds7

About [4-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]phenyl]sulfonyl-(4-methylpyrimidin-2-yl)azanide

[4-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]phenyl]sulfonyl-(4-methylpyrimidin-2-yl)azanide (PubChem CID 2172563) has the molecular formula C20H18N6O3S2 and a molecular weight of 454.54 g/mol. Its IUPAC name is [4-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]phenyl]sulfonyl-(4-methylpyrimidin-2-yl)azanide.

Molecular Properties

Compound Name[4-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]phenyl]sulfonyl-(4-methylpyrimidin-2-yl)azanide
PubChem CID2172563
Molecular FormulaC20H18N6O3S2
Molecular Weight454.54 g/mol
Exact Mass454.09
IUPAC Name[4-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]phenyl]sulfonyl-(4-methylpyrimidin-2-yl)azanide
SMILESCc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3[nH]c4ccccc4[nH+]3)cc2)n1
InChIInChI=1S/C20H18N6O3S2/c1-13-10-11-21-19(22-13)26-31(28,29)15-8-6-14(7-9-15)23-18(27)12-30-20-24-16-4-2-3-5-17(16)25-20/h2-11H,12H2,1H3,(H3,21,22,23,24,25,26,27)
InChIKeyYDVOSFNBEXWEDW-UHFFFAOYSA-N
XLogP3.21
TPSA133.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [4-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]phenyl]sulfonyl-(4-methylpyrimidin-2-yl)azanide with MolForge

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Related Compounds

(4-acetamidophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide
CID 3691554
[4-(ethoxycarbonylamino)phenyl]sulfonyl-(4-methylpyrimidin-2-yl)azanide
CID 4746240
2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)acetamide
CID 5057991
silver [4-[(2-methylphenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-(4-methylpyrimidin-2-yl)azanide
CID 10816844
1-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]-3-phenylurea
CID 3647540
2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-benzodioxol-5-yl)acetamide
CID 4661214
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-2-pyridin-2-ylsulfanylacetamide
CID 25043654
zinc bis([4-[(4-chlorophenyl)sulfonylcarbamoylamino]phenyl]sulfonyl-(4-methylpyrimidin-2-yl)azanide)
CID 10557985
(4,6-dimethylpyrimidin-2-yl)-[4-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]phenyl]sulfonylazanide
CID 4067833
2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)acetamide
CID 4615529
[4-[(5-chloro-2-methoxybenzoyl)amino]phenyl]sulfonyl-(4-methylpyrimidin-2-yl)azanide
CID 4755554
N-[4-(dimethylsulfamoyl)phenyl]-2-pyrimidin-2-ylsulfanylacetamide
CID 2099003

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]phenyl]sulfonyl-(4-methylpyrimidin-2-yl)azanide?
The IUPAC name of [4-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]phenyl]sulfonyl-(4-methylpyrimidin-2-yl)azanide (CID 2172563) is [4-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]phenyl]sulfonyl-(4-methylpyrimidin-2-yl)azanide.
What is the SMILES notation for [4-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]phenyl]sulfonyl-(4-methylpyrimidin-2-yl)azanide?
The canonical SMILES for [4-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]phenyl]sulfonyl-(4-methylpyrimidin-2-yl)azanide is Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3[nH]c4ccccc4[nH+]3)cc2)n1.
What is the InChIKey of [4-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]phenyl]sulfonyl-(4-methylpyrimidin-2-yl)azanide?
The InChIKey is YDVOSFNBEXWEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3S2/c1-13-10-11-21-19(22-13)26-31(28,29)15-8-6-14(7-9-15)23-18(27)12-30-20-24-16-4-2-3-5-17(16)25-20/h2-11H,12H2,1H3,(H3,21,22,23,24,25,26,27).
What are the key properties of [4-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]phenyl]sulfonyl-(4-methylpyrimidin-2-yl)azanide?
[4-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]phenyl]sulfonyl-(4-methylpyrimidin-2-yl)azanide has a molecular weight of 454.54 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(1H-benzimidazol-3-ium-2-ylsulfanyl)acetyl]amino]phenyl]sulfonyl-(4-methylpyrimidin-2-yl)azanide is sourced from PubChem (CID 2172563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).