N-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide

C28H20N2O4S — CID 23097917

IUPACN-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
SMILESO=C(CSc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C28H20N2O4S/c31-27(19-8-13-26-21(15-19)14-18-4-1-2-7-25(18)26)17-35-24-11-9-22(10-12-24)29-28(32)20-5-3-6-23(16-20)30(33)34/h1-13,15-16H,14,17H2,(H,29,32)
InChIKeyKPYIVTZUBQRZLX-UHFFFAOYSA-N
MW480.55 g/mol
LogP6.39
Rot. Bonds7

About N-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide

N-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide (PubChem CID 23097917) has the molecular formula C28H20N2O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is N-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
PubChem CID23097917
Molecular FormulaC28H20N2O4S
Molecular Weight480.55 g/mol
Exact Mass480.11
IUPAC NameN-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
SMILESO=C(CSc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C28H20N2O4S/c31-27(19-8-13-26-21(15-19)14-18-4-1-2-7-25(18)26)17-35-24-11-9-22(10-12-24)29-28(32)20-5-3-6-23(16-20)30(33)34/h1-13,15-16H,14,17H2,(H,29,32)
InChIKeyKPYIVTZUBQRZLX-UHFFFAOYSA-N
XLogP6.39
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.55
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-chloro-N-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 23096582
N-[4-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23095508
N-[4-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 22775598
N-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide
CID 22778319
N-[4-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]-3-nitrobenzamide
CID 22779833
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 22782112
N-[4-[2-[(9,10-dioxoanthracen-1-yl)amino]-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 21168831
4-fluoro-N-[3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19299596
N-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]benzenesulfonamide
CID 23096843
2-(4-chlorophenyl)sulfanyl-1-(3-nitrophenyl)ethanone
CID 43219969
N-[(Z)-3-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22783646
2-hydroxy-5-[[2-[4-[(3-nitrobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 23096290

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide (CID 23097917) is N-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide is O=C(CSc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccc2c(c1)Cc1ccccc1-2.
What is the InChIKey of N-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
The InChIKey is KPYIVTZUBQRZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N2O4S/c31-27(19-8-13-26-21(15-19)14-18-4-1-2-7-25(18)26)17-35-24-11-9-22(10-12-24)29-28(32)20-5-3-6-23(16-20)30(33)34/h1-13,15-16H,14,17H2,(H,29,32).
What are the key properties of N-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide?
N-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide has a molecular weight of 480.55 g/mol, XLogP of 6.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(9H-fluoren-2-yl)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide is sourced from PubChem (CID 23097917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).