2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-benzimidazole

C19H20N4O4S — CID 133393278

IUPAC2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-benzimidazole
SMILESCS(=O)(=O)c1cccc(N2CCC(c3nc4ccccc4[nH]3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O4S/c1-28(26,27)17-8-4-7-16(18(17)23(24)25)22-11-9-13(10-12-22)19-20-14-5-2-3-6-15(14)21-19/h2-8,13H,9-12H2,1H3,(H,20,21)
InChIKeyZIJBERHBESDKBZ-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.26
Rot. Bonds4

About 2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-benzimidazole

2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-benzimidazole (PubChem CID 133393278) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is 2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-benzimidazole
PubChem CID133393278
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-benzimidazole
SMILESCS(=O)(=O)c1cccc(N2CCC(c3nc4ccccc4[nH]3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C19H20N4O4S/c1-28(26,27)17-8-4-7-16(18(17)23(24)25)22-11-9-13(10-12-22)19-20-14-5-2-3-6-15(14)21-19/h2-8,13H,9-12H2,1H3,(H,20,21)
InChIKeyZIJBERHBESDKBZ-UHFFFAOYSA-N
XLogP3.26
TPSA109.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(ethoxymethyl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133413985
3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-1-(3-methylsulfonyl-2-nitrophenyl)piperidine
CID 133415864
7-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-6-nitro-3H-quinazolin-4-one
CID 135620404
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanone
CID 33115586
2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-nitroimidazo[1,2-a]pyridine
CID 24606851
4-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-N-cyclopropyl-3-nitrobenzamide
CID 26029930
1-(3-methylsulfonyl-2-nitrophenyl)-4-pyridin-2-ylpiperazine
CID 133393005
3-methyl-1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-ol
CID 114680963
2-(1-ethylsulfonylpiperidin-4-yl)-1H-benzimidazole
CID 4626342
2,6-dimethyl-4-[[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methyl]morpholine
CID 133432569
3-(2-methylpropyl)-1-(3-methylsulfonyl-2-nitrophenyl)pyrrolidine
CID 133414248
2-[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-5-methyl-1,3-benzoxazole
CID 127323044

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-benzimidazole?
The IUPAC name of 2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-benzimidazole (CID 133393278) is 2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-benzimidazole.
What is the SMILES notation for 2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-benzimidazole?
The canonical SMILES for 2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-benzimidazole is CS(=O)(=O)c1cccc(N2CCC(c3nc4ccccc4[nH]3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-benzimidazole?
The InChIKey is ZIJBERHBESDKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-28(26,27)17-8-4-7-16(18(17)23(24)25)22-11-9-13(10-12-22)19-20-14-5-2-3-6-15(14)21-19/h2-8,13H,9-12H2,1H3,(H,20,21).
What are the key properties of 2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-benzimidazole?
2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-benzimidazole has a molecular weight of 400.46 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]-1H-benzimidazole is sourced from PubChem (CID 133393278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).