N-(4-nitrophenyl)sulfanyl-3-oxo-1,2-diphenylindazole-5-carboxamide

C26H18N4O4S — CID 89225215

IUPACN-(4-nitrophenyl)sulfanyl-3-oxo-1,2-diphenylindazole-5-carboxamide
SMILESO=C(NSc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)c(=O)n(-c1ccccc1)n2-c1ccccc1
InChIInChI=1S/C26H18N4O4S/c31-25(27-35-22-14-12-21(13-15-22)30(33)34)18-11-16-24-23(17-18)26(32)29(20-9-5-2-6-10-20)28(24)19-7-3-1-4-8-19/h1-17H,(H,27,31)
InChIKeyKYODCXWKCIHTTQ-UHFFFAOYSA-N
MW482.52 g/mol
LogP5.13
Rot. Bonds6

About N-(4-nitrophenyl)sulfanyl-3-oxo-1,2-diphenylindazole-5-carboxamide

N-(4-nitrophenyl)sulfanyl-3-oxo-1,2-diphenylindazole-5-carboxamide (PubChem CID 89225215) has the molecular formula C26H18N4O4S and a molecular weight of 482.52 g/mol. Its IUPAC name is N-(4-nitrophenyl)sulfanyl-3-oxo-1,2-diphenylindazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-nitrophenyl)sulfanyl-3-oxo-1,2-diphenylindazole-5-carboxamide
PubChem CID89225215
Molecular FormulaC26H18N4O4S
Molecular Weight482.52 g/mol
Exact Mass482.10
IUPAC NameN-(4-nitrophenyl)sulfanyl-3-oxo-1,2-diphenylindazole-5-carboxamide
SMILESO=C(NSc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)c(=O)n(-c1ccccc1)n2-c1ccccc1
InChIInChI=1S/C26H18N4O4S/c31-25(27-35-22-14-12-21(13-15-22)30(33)34)18-11-16-24-23(17-18)26(32)29(20-9-5-2-6-10-20)28(24)19-7-3-1-4-8-19/h1-17H,(H,27,31)
InChIKeyKYODCXWKCIHTTQ-UHFFFAOYSA-N
XLogP5.13
TPSA99.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.52
LogP ≤ 55.13
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-N-[(2-phenylbenzotriazol-5-yl)sulfanylcarbamoyl]benzamide
CID 22300485
1-(9-methylcarbazol-3-yl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 3123837
N-[4-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21167259
2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxo-N-(2-phenylphenyl)isoindole-5-carboxamide
CID 3331987
N-(4-nitrophenyl)sulfanyl-1-phenylmethanamine
CID 11448339
3-nitro-9-phenylcarbazole;9-phenylcarbazole
CID 159323942
N-benzhydryl-4-nitrobenzamide
CID 676068
3-methyl-N-[(1S)-1-(4-nitrophenyl)ethyl]-1-[(4-phenylphenyl)methyl]indole-5-carboxamide
CID 71099487
N-(2-methyl-1-phenylbenzimidazol-5-yl)-4-nitrobenzamide
CID 5011969
N-[(Z)-1-(4-hydroxy-2-oxo-1-phenylquinolin-3-yl)ethylideneamino]-4-nitrobenzamide
CID 136828013
N-(6-chloro-2-phenylbenzotriazol-5-yl)-4-nitrobenzamide
CID 4502104
N-(1,4-diphenylpyrazol-5-yl)-4-nitrobenzamide
CID 11523834

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)sulfanyl-3-oxo-1,2-diphenylindazole-5-carboxamide?
The IUPAC name of N-(4-nitrophenyl)sulfanyl-3-oxo-1,2-diphenylindazole-5-carboxamide (CID 89225215) is N-(4-nitrophenyl)sulfanyl-3-oxo-1,2-diphenylindazole-5-carboxamide.
What is the SMILES notation for N-(4-nitrophenyl)sulfanyl-3-oxo-1,2-diphenylindazole-5-carboxamide?
The canonical SMILES for N-(4-nitrophenyl)sulfanyl-3-oxo-1,2-diphenylindazole-5-carboxamide is O=C(NSc1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)c(=O)n(-c1ccccc1)n2-c1ccccc1.
What is the InChIKey of N-(4-nitrophenyl)sulfanyl-3-oxo-1,2-diphenylindazole-5-carboxamide?
The InChIKey is KYODCXWKCIHTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4O4S/c31-25(27-35-22-14-12-21(13-15-22)30(33)34)18-11-16-24-23(17-18)26(32)29(20-9-5-2-6-10-20)28(24)19-7-3-1-4-8-19/h1-17H,(H,27,31).
What are the key properties of N-(4-nitrophenyl)sulfanyl-3-oxo-1,2-diphenylindazole-5-carboxamide?
N-(4-nitrophenyl)sulfanyl-3-oxo-1,2-diphenylindazole-5-carboxamide has a molecular weight of 482.52 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)sulfanyl-3-oxo-1,2-diphenylindazole-5-carboxamide is sourced from PubChem (CID 89225215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).