1-methyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole-2-thione

C19H21N5O4S2 — CID 29429231

IUPAC1-methyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole-2-thione
SMILESCn1c(=S)n(CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c2ccccc21
InChIInChI=1S/C19H21N5O4S2/c1-20-15-6-2-3-7-16(15)23(19(20)29)14-21-10-12-22(13-11-21)30(27,28)18-9-5-4-8-17(18)24(25)26/h2-9H,10-14H2,1H3
InChIKeyOVRDZENVXUNFTB-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.58
Rot. Bonds5

About 1-methyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole-2-thione

1-methyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole-2-thione (PubChem CID 29429231) has the molecular formula C19H21N5O4S2 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-methyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole-2-thione.

Molecular Properties

Compound Name1-methyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole-2-thione
PubChem CID29429231
Molecular FormulaC19H21N5O4S2
Molecular Weight447.54 g/mol
Exact Mass447.10
IUPAC Name1-methyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole-2-thione
SMILESCn1c(=S)n(CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c2ccccc21
InChIInChI=1S/C19H21N5O4S2/c1-20-15-6-2-3-7-16(15)23(19(20)29)14-21-10-12-22(13-11-21)30(27,28)18-9-5-4-8-17(18)24(25)26/h2-9H,10-14H2,1H3
InChIKeyOVRDZENVXUNFTB-UHFFFAOYSA-N
XLogP2.58
TPSA93.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 2376038
1-[2-(2-methylphenoxy)ethyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 8746545
3-[3-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]propyl]imidazolidine-2,4-dione
CID 55860399
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 8746594
1-[(5-methylfuran-2-yl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 17060368
N-methyl-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-N-propan-2-ylacetamide
CID 8687792
1-(4-chlorophenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1342939
4-(2-nitrophenyl)sulfonylmorpholine
CID 796972
9-ethyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]carbazole;oxalic acid
CID 90483306
1-(2-nitrophenyl)sulfonyl-4-(piperidin-4-ylmethyl)piperazine;hydrochloride
CID 119929358
(2R)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 52909901
N-(2-fluorophenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655894

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole-2-thione?
The IUPAC name of 1-methyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole-2-thione (CID 29429231) is 1-methyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole-2-thione.
What is the SMILES notation for 1-methyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole-2-thione?
The canonical SMILES for 1-methyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole-2-thione is Cn1c(=S)n(CN2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c2ccccc21.
What is the InChIKey of 1-methyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole-2-thione?
The InChIKey is OVRDZENVXUNFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S2/c1-20-15-6-2-3-7-16(15)23(19(20)29)14-21-10-12-22(13-11-21)30(27,28)18-9-5-4-8-17(18)24(25)26/h2-9H,10-14H2,1H3.
What are the key properties of 1-methyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole-2-thione?
1-methyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole-2-thione has a molecular weight of 447.54 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole-2-thione is sourced from PubChem (CID 29429231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).