N-[3-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide

C30H21FN4O5S — CID 83277724

IUPACN-[3-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
SMILESCc1ccc(NC2=C(Sc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)C(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C30H21FN4O5S/c1-18-5-11-21(12-6-18)32-26-27(30(38)34(29(26)37)23-15-9-20(31)10-16-23)41-25-4-2-3-22(17-25)33-28(36)19-7-13-24(14-8-19)35(39)40/h2-17,32H,1H3,(H,33,36)
InChIKeyKQGCTUNIXLXNPJ-UHFFFAOYSA-N
MW568.59 g/mol
LogP6.28
Rot. Bonds8

About N-[3-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide

N-[3-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 83277724) has the molecular formula C30H21FN4O5S and a molecular weight of 568.59 g/mol. Its IUPAC name is N-[3-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
PubChem CID83277724
Molecular FormulaC30H21FN4O5S
Molecular Weight568.59 g/mol
Exact Mass568.12
IUPAC NameN-[3-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
SMILESCc1ccc(NC2=C(Sc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)C(=O)N(c3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C30H21FN4O5S/c1-18-5-11-21(12-6-18)32-26-27(30(38)34(29(26)37)23-15-9-20(31)10-16-23)41-25-4-2-3-22(17-25)33-28(36)19-7-13-24(14-8-19)35(39)40/h2-17,32H,1H3,(H,33,36)
InChIKeyKQGCTUNIXLXNPJ-UHFFFAOYSA-N
XLogP6.28
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.59
LogP ≤ 56.28
H-Bond Donors ≤ 52
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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277817
N-[3-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide
CID 71959269
N-[3-[4-(4-methoxyanilino)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 71957007
N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275324
N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277870
4-fluoro-N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]benzamide
CID 71957252
N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 91635167
2-chloro-N-[3-[4-(4-methylanilino)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277746
4-methoxy-N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]benzamide
CID 71957240
4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277708
4-bromo-N-[3-[4-(4-bromoanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275314
N-[3-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 83275014

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide (CID 83277724) is N-[3-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide is Cc1ccc(NC2=C(Sc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c3)C(=O)N(c3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of N-[3-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide?
The InChIKey is KQGCTUNIXLXNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21FN4O5S/c1-18-5-11-21(12-6-18)32-26-27(30(38)34(29(26)37)23-15-9-20(31)10-16-23)41-25-4-2-3-22(17-25)33-28(36)19-7-13-24(14-8-19)35(39)40/h2-17,32H,1H3,(H,33,36).
What are the key properties of N-[3-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide?
N-[3-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 568.59 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 83277724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).