4-nitro-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide

C20H14N6O4S — CID 22300485

IUPAC4-nitro-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide
SMILESO=C(NSc1ccc2nn(-c3ccccc3)nc2c1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H14N6O4S/c27-19(13-6-8-15(9-7-13)26(29)30)21-20(28)24-31-16-10-11-17-18(12-16)23-25(22-17)14-4-2-1-3-5-14/h1-12H,(H2,21,24,27,28)
InChIKeyIFWWXLIHMSXCJI-UHFFFAOYSA-N
MW434.44 g/mol
LogP3.48
Rot. Bonds5

About 4-nitro-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide

4-nitro-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide (PubChem CID 22300485) has the molecular formula C20H14N6O4S and a molecular weight of 434.44 g/mol. Its IUPAC name is 4-nitro-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide
PubChem CID22300485
Molecular FormulaC20H14N6O4S
Molecular Weight434.44 g/mol
Exact Mass434.08
IUPAC Name4-nitro-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide
SMILESO=C(NSc1ccc2nn(-c3ccccc3)nc2c1)NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H14N6O4S/c27-19(13-6-8-15(9-7-13)26(29)30)21-20(28)24-31-16-10-11-17-18(12-16)23-25(22-17)14-4-2-1-3-5-14/h1-12H,(H2,21,24,27,28)
InChIKeyIFWWXLIHMSXCJI-UHFFFAOYSA-N
XLogP3.48
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 53.48
H-Bond Donors ≤ 52
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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide
CID 22300520
N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-nitrobenzamide
CID 4502104
3,5-dinitro-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 3117220
N-[4-(5-chlorobenzotriazol-2-yl)phenyl]-4-nitrobenzamide
CID 134159674
5-iodo-2-(4-nitrophenyl)benzotriazole
CID 24756732
N-[(E)-1-(4-nitrophenyl)-2-(1-phenyltriazol-4-yl)ethenyl]benzamide
CID 6109355
N-(4-nitrophenyl)sulfanyl-3-oxo-1,2-diphenylindazole-5-carboxamide
CID 89225215
N-[2-(4-methylphenyl)benzotriazol-5-yl]-3-nitrobenzamide
CID 4264329
N-[(Z)-1-(4-nitrophenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 99679836
dimethyl (E)-2-[(5-methyl-2-phenyltriazol-4-yl)methyl]-3-[(4-nitrobenzoyl)amino]but-2-enedioate
CID 177390258
4-bromo-N-(2-phenylbenzotriazol-5-yl)benzamide
CID 3116199
ethyl 4-[(3S)-3-[3-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 99679842

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide?
The IUPAC name of 4-nitro-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide (CID 22300485) is 4-nitro-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide.
What is the SMILES notation for 4-nitro-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide?
The canonical SMILES for 4-nitro-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide is O=C(NSc1ccc2nn(-c3ccccc3)nc2c1)NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide?
The InChIKey is IFWWXLIHMSXCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N6O4S/c27-19(13-6-8-15(9-7-13)26(29)30)21-20(28)24-31-16-10-11-17-18(12-16)23-25(22-17)14-4-2-1-3-5-14/h1-12H,(H2,21,24,27,28).
What are the key properties of 4-nitro-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide?
4-nitro-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide has a molecular weight of 434.44 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide is sourced from PubChem (CID 22300485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).