4-fluoro-N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzenesulfonamide

C29H30FN3O4S2 — CID 83273118

IUPAC4-fluoro-N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzenesulfonamide
SMILESCC(C)CN1C(=O)C(Nc2ccc(C(C)C)cc2)=C(Sc2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C1=O
InChIInChI=1S/C29H30FN3O4S2/c1-18(2)17-33-28(34)26(31-22-12-8-20(9-13-22)19(3)4)27(29(33)35)38-24-7-5-6-23(16-24)32-39(36,37)25-14-10-21(30)11-15-25/h5-16,18-19,31-32H,17H2,1-4H3
InChIKeyQVUYOABGAATCLF-UHFFFAOYSA-N
MW567.71 g/mol
LogP6.19
Rot. Bonds10

About 4-fluoro-N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzenesulfonamide

4-fluoro-N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzenesulfonamide (PubChem CID 83273118) has the molecular formula C29H30FN3O4S2 and a molecular weight of 567.71 g/mol. Its IUPAC name is 4-fluoro-N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzenesulfonamide
PubChem CID83273118
Molecular FormulaC29H30FN3O4S2
Molecular Weight567.71 g/mol
Exact Mass567.17
IUPAC Name4-fluoro-N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzenesulfonamide
SMILESCC(C)CN1C(=O)C(Nc2ccc(C(C)C)cc2)=C(Sc2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C1=O
InChIInChI=1S/C29H30FN3O4S2/c1-18(2)17-33-28(34)26(31-22-12-8-20(9-13-22)19(3)4)27(29(33)35)38-24-7-5-6-23(16-24)32-39(36,37)25-14-10-21(30)11-15-25/h5-16,18-19,31-32H,17H2,1-4H3
InChIKeyQVUYOABGAATCLF-UHFFFAOYSA-N
XLogP6.19
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.71
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl(ethyl)amino]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
CID 25163259
2-(N-Benzyl4-methylbenzenesulfonamido)-N-[4-(propan-2-YL)phenyl]acetamide
CID 1142011
N-(3-fluoro-4-methylphenyl)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 4244458
4-{5-(4-fluorophenyl)-2-oxo-3-[(4-sulfamoylphenyl)amino]-2,5-dihydro-1H-pyrrol-1-yl}benzenesulfonamide
CID 3260481
N~1~-[4-(acetylamino)phenyl]-N~2~-(4-isopropylphenyl)-N~2~-(phenylsulfonyl)glycinamide
CID 1317585
2-{[(4-fluorophenyl)sulfonyl]-4-methylanilino}-N-[2-(phenylsulfanyl)ethyl]acetamide
CID 1736795
2-[methyl-[(2-methylphenyl)methyl]amino]-N-[3-[methyl(phenyl)sulfamoyl]phenyl]acetamide
CID 4876554
2-[3-Oxo-6-(pyrrolidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzothiazin-4-YL]-N-[4-(propan-2-YL)phenyl]acetamide
CID 16019919
N-(3-Fluoro-4-methylphenyl)-2-[3-oxo-6-(pyrrolidine-1-sulfonyl)-3,4-dihydro-2H-1,4-benzothiazin-4-YL]acetamide
CID 16019921
Cambridge id 7143064
CID 1293575
Cambridge id 6826221
CID 1313029
2-[4,6-dimethyl-2-oxo-3-(phenylsulfonyl)pyridin-1(2H)-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 42585736

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzenesulfonamide (CID 83273118) is 4-fluoro-N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzenesulfonamide is CC(C)CN1C(=O)C(Nc2ccc(C(C)C)cc2)=C(Sc2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)C1=O.
What is the InChIKey of 4-fluoro-N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzenesulfonamide?
The InChIKey is QVUYOABGAATCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O4S2/c1-18(2)17-33-28(34)26(31-22-12-8-20(9-13-22)19(3)4)27(29(33)35)38-24-7-5-6-23(16-24)32-39(36,37)25-14-10-21(30)11-15-25/h5-16,18-19,31-32H,17H2,1-4H3.
What are the key properties of 4-fluoro-N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzenesulfonamide?
4-fluoro-N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzenesulfonamide has a molecular weight of 567.71 g/mol, XLogP of 6.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzenesulfonamide is sourced from PubChem (CID 83273118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).