N-(1,1-dioxothian-4-yl)-4-imidazol-1-yl-3-nitrobenzamide

C15H16N4O5S — CID 60512004

IUPACN-(1,1-dioxothian-4-yl)-4-imidazol-1-yl-3-nitrobenzamide
SMILESO=C(NC1CCS(=O)(=O)CC1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N4O5S/c20-15(17-12-3-7-25(23,24)8-4-12)11-1-2-13(14(9-11)19(21)22)18-6-5-16-10-18/h1-2,5-6,9-10,12H,3-4,7-8H2,(H,17,20)
InChIKeyLGWDOIUAGCVPFE-UHFFFAOYSA-N
MW364.38 g/mol
LogP1.09
Rot. Bonds4

About N-(1,1-dioxothian-4-yl)-4-imidazol-1-yl-3-nitrobenzamide

N-(1,1-dioxothian-4-yl)-4-imidazol-1-yl-3-nitrobenzamide (PubChem CID 60512004) has the molecular formula C15H16N4O5S and a molecular weight of 364.38 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-4-imidazol-1-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-4-imidazol-1-yl-3-nitrobenzamide
PubChem CID60512004
Molecular FormulaC15H16N4O5S
Molecular Weight364.38 g/mol
Exact Mass364.08
IUPAC NameN-(1,1-dioxothian-4-yl)-4-imidazol-1-yl-3-nitrobenzamide
SMILESO=C(NC1CCS(=O)(=O)CC1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H16N4O5S/c20-15(17-12-3-7-25(23,24)8-4-12)11-1-2-13(14(9-11)19(21)22)18-6-5-16-10-18/h1-2,5-6,9-10,12H,3-4,7-8H2,(H,17,20)
InChIKeyLGWDOIUAGCVPFE-UHFFFAOYSA-N
XLogP1.09
TPSA124.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-imidazol-1-yl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 119453564
N-[1-(furan-3-carbonyl)piperidin-4-yl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39389955
N-[2-(cycloheptylamino)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 119621087
4-imidazol-1-yl-3-nitro-N-[(1R,2R,6S,7S,8R)-8-tricyclo[5.2.1.02,6]decanyl]benzamide
CID 124735430
N-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 45352289
4-imidazol-1-yl-3-nitro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 5000431
methyl 1-[(4-imidazol-1-yl-3-nitrobenzoyl)amino]cyclohexane-1-carboxylate
CID 51337340
N-cyclopropyl-4-imidazol-1-yl-3-pyrrol-1-ylbenzamide
CID 92576982
N-(1,1-dioxothiolan-3-yl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 16824424
4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide
CID 26086024
N-[2-(4-fluorophenyl)ethyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 39044091
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-imidazol-1-yl-3-nitrobenzamide;dihydrochloride
CID 120947350

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-4-imidazol-1-yl-3-nitrobenzamide?
The IUPAC name of N-(1,1-dioxothian-4-yl)-4-imidazol-1-yl-3-nitrobenzamide (CID 60512004) is N-(1,1-dioxothian-4-yl)-4-imidazol-1-yl-3-nitrobenzamide.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-4-imidazol-1-yl-3-nitrobenzamide?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-4-imidazol-1-yl-3-nitrobenzamide is O=C(NC1CCS(=O)(=O)CC1)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-4-imidazol-1-yl-3-nitrobenzamide?
The InChIKey is LGWDOIUAGCVPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O5S/c20-15(17-12-3-7-25(23,24)8-4-12)11-1-2-13(14(9-11)19(21)22)18-6-5-16-10-18/h1-2,5-6,9-10,12H,3-4,7-8H2,(H,17,20).
What are the key properties of N-(1,1-dioxothian-4-yl)-4-imidazol-1-yl-3-nitrobenzamide?
N-(1,1-dioxothian-4-yl)-4-imidazol-1-yl-3-nitrobenzamide has a molecular weight of 364.38 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-4-imidazol-1-yl-3-nitrobenzamide is sourced from PubChem (CID 60512004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).