N-[3-(3,4-dimethoxyphenyl)propyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

C26H29FN2O5S2 — CID 43901288

IUPACN-[3-(3,4-dimethoxyphenyl)propyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(CCCNC(=O)CN(c2cccc(F)c2)S(=O)(=O)c2ccc(SC)cc2)cc1OC
InChIInChI=1S/C26H29FN2O5S2/c1-33-24-14-9-19(16-25(24)34-2)6-5-15-28-26(30)18-29(21-8-4-7-20(27)17-21)36(31,32)23-12-10-22(35-3)11-13-23/h4,7-14,16-17H,5-6,15,18H2,1-3H3,(H,28,30)
InChIKeyZCNHGKAFNYHYIL-UHFFFAOYSA-N
MW532.66 g/mol
LogP4.51
Rot. Bonds12

About N-[3-(3,4-dimethoxyphenyl)propyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

N-[3-(3,4-dimethoxyphenyl)propyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (PubChem CID 43901288) has the molecular formula C26H29FN2O5S2 and a molecular weight of 532.66 g/mol. Its IUPAC name is N-[3-(3,4-dimethoxyphenyl)propyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[3-(3,4-dimethoxyphenyl)propyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
PubChem CID43901288
Molecular FormulaC26H29FN2O5S2
Molecular Weight532.66 g/mol
Exact Mass532.15
IUPAC NameN-[3-(3,4-dimethoxyphenyl)propyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(CCCNC(=O)CN(c2cccc(F)c2)S(=O)(=O)c2ccc(SC)cc2)cc1OC
InChIInChI=1S/C26H29FN2O5S2/c1-33-24-14-9-19(16-25(24)34-2)6-5-15-28-26(30)18-29(21-8-4-7-20(27)17-21)36(31,32)23-12-10-22(35-3)11-13-23/h4,7-14,16-17H,5-6,15,18H2,1-3H3,(H,28,30)
InChIKeyZCNHGKAFNYHYIL-UHFFFAOYSA-N
XLogP4.51
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.66
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(3-methylphenyl)propyl]acetamide
CID 30271609
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
CID 30205747
N-[3-(3,4-dimethoxyphenyl)propyl]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 30227497
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
CID 30244396
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 30263816
2-[N-(benzenesulfonyl)-4-bromoanilino]-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
CID 43892388
N-(4-butylphenyl)-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 30270668
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-(3,4-dimethoxyphenyl)propyl]acetamide
CID 30214103
2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 30263009
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 4014466
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 126182772
N-[3-(4-chlorophenyl)propyl]-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 43901074

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dimethoxyphenyl)propyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[3-(3,4-dimethoxyphenyl)propyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (CID 43901288) is N-[3-(3,4-dimethoxyphenyl)propyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[3-(3,4-dimethoxyphenyl)propyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[3-(3,4-dimethoxyphenyl)propyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is COc1ccc(CCCNC(=O)CN(c2cccc(F)c2)S(=O)(=O)c2ccc(SC)cc2)cc1OC.
What is the InChIKey of N-[3-(3,4-dimethoxyphenyl)propyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The InChIKey is ZCNHGKAFNYHYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O5S2/c1-33-24-14-9-19(16-25(24)34-2)6-5-15-28-26(30)18-29(21-8-4-7-20(27)17-21)36(31,32)23-12-10-22(35-3)11-13-23/h4,7-14,16-17H,5-6,15,18H2,1-3H3,(H,28,30).
What are the key properties of N-[3-(3,4-dimethoxyphenyl)propyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
N-[3-(3,4-dimethoxyphenyl)propyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide has a molecular weight of 532.66 g/mol, XLogP of 4.51, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dimethoxyphenyl)propyl]-2-(3-fluoro-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 43901288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).