2-(1-methylimidazol-2-yl)sulfanyl-5-nitro-N-[4-(trifluoromethyl)phenyl]benzamide

C18H13F3N4O3S — CID 170761525

IUPAC2-(1-methylimidazol-2-yl)sulfanyl-5-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESCn1ccnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F3N4O3S/c1-24-9-8-22-17(24)29-15-7-6-13(25(27)28)10-14(15)16(26)23-12-4-2-11(3-5-12)18(19,20)21/h2-10H,1H3,(H,23,26)
InChIKeyRYPUJADAEMKKDB-UHFFFAOYSA-N
MW422.39 g/mol
LogP4.75
Rot. Bonds5

About 2-(1-methylimidazol-2-yl)sulfanyl-5-nitro-N-[4-(trifluoromethyl)phenyl]benzamide

2-(1-methylimidazol-2-yl)sulfanyl-5-nitro-N-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 170761525) has the molecular formula C18H13F3N4O3S and a molecular weight of 422.39 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)sulfanyl-5-nitro-N-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)sulfanyl-5-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID170761525
Molecular FormulaC18H13F3N4O3S
Molecular Weight422.39 g/mol
Exact Mass422.07
IUPAC Name2-(1-methylimidazol-2-yl)sulfanyl-5-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESCn1ccnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F3N4O3S/c1-24-9-8-22-17(24)29-15-7-6-13(25(27)28)10-14(15)16(26)23-12-4-2-11(3-5-12)18(19,20)21/h2-10H,1H3,(H,23,26)
InChIKeyRYPUJADAEMKKDB-UHFFFAOYSA-N
XLogP4.75
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 54.75
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-(1-Methylimidazol-2-yl)sulfanyl-3-nitrobenzamide
CID 4780881
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-methylsulfanylbenzamide
CID 24685445
Benzamide derivative, 13h
CID 44263463
Benzamide derivative, 13l
CID 44263467
Benzamide derivative, 13q
CID 44263472
Benzamide derivative, 13f
CID 44263461
Benzamide derivative, 13g
CID 44263462
4-[2-(1-Benzylimidazol-2-yl)sulfanylpropanoylamino]benzamide
CID 24250914
2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanyl-N-phenylbenzamide
CID 44437092
2-amino-4-fluoro-5-(1-methylimidazol-2-yl)sulfanyl-N-(4-methylphenyl)benzamide
CID 44437093
2-amino-N-(4-cyanophenyl)-4-fluoro-5-(1-methylimidazol-2-yl)sulfanylbenzamide
CID 44437115
2-amino-N-(2,6-difluorophenyl)-4-fluoro-5-(1-methylimidazol-2-yl)sulfanylbenzamide
CID 44437117

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-5-nitro-N-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-5-nitro-N-[4-(trifluoromethyl)phenyl]benzamide (CID 170761525) is 2-(1-methylimidazol-2-yl)sulfanyl-5-nitro-N-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)sulfanyl-5-nitro-N-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-(1-methylimidazol-2-yl)sulfanyl-5-nitro-N-[4-(trifluoromethyl)phenyl]benzamide is Cn1ccnc1Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(1-methylimidazol-2-yl)sulfanyl-5-nitro-N-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is RYPUJADAEMKKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O3S/c1-24-9-8-22-17(24)29-15-7-6-13(25(27)28)10-14(15)16(26)23-12-4-2-11(3-5-12)18(19,20)21/h2-10H,1H3,(H,23,26).
What are the key properties of 2-(1-methylimidazol-2-yl)sulfanyl-5-nitro-N-[4-(trifluoromethyl)phenyl]benzamide?
2-(1-methylimidazol-2-yl)sulfanyl-5-nitro-N-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 422.39 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)sulfanyl-5-nitro-N-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 170761525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).