2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide

C25H34FN3O5S — CID 30273469

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2ccccc2F)cc1OC
InChIInChI=1S/C25H34FN3O5S/c1-19-11-15-28(16-12-19)14-6-13-27-25(30)18-29(22-8-5-4-7-21(22)26)35(31,32)20-9-10-23(33-2)24(17-20)34-3/h4-5,7-10,17,19H,6,11-16,18H2,1-3H3,(H,27,30)
InChIKeyAYIWWXNCBWFNHW-UHFFFAOYSA-N
MW507.63 g/mol
LogP3.28
Rot. Bonds11

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide (PubChem CID 30273469) has the molecular formula C25H34FN3O5S and a molecular weight of 507.63 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide
PubChem CID30273469
Molecular FormulaC25H34FN3O5S
Molecular Weight507.63 g/mol
Exact Mass507.22
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2ccccc2F)cc1OC
InChIInChI=1S/C25H34FN3O5S/c1-19-11-15-28(16-12-19)14-6-13-27-25(30)18-29(22-8-5-4-7-21(22)26)35(31,32)20-9-10-23(33-2)24(17-20)34-3/h4-5,7-10,17,19H,6,11-16,18H2,1-3H3,(H,27,30)
InChIKeyAYIWWXNCBWFNHW-UHFFFAOYSA-N
XLogP3.28
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 53.28
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-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(3-piperidin-1-ylpropyl)acetamide
CID 30272123
2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 30273400
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-methylphenyl)propyl]acetamide
CID 30271537
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-ethoxyphenyl)propyl]acetamide
CID 30301649
N-benzyl-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
CID 30256831
1-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetyl]piperidine-4-carboxamide
CID 30267622
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 30265573
N-[(3,4-diethoxyphenyl)methyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
CID 43901024
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30264278
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[(3-methylphenyl)methyl]acetamide
CID 30272961
N-benzhydryl-2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)acetamide
CID 43900869
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 43900649

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide (CID 30273469) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCC(C)CC2)c2ccccc2F)cc1OC.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide?
The InChIKey is AYIWWXNCBWFNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O5S/c1-19-11-15-28(16-12-19)14-6-13-27-25(30)18-29(22-8-5-4-7-21(22)26)35(31,32)20-9-10-23(33-2)24(17-20)34-3/h4-5,7-10,17,19H,6,11-16,18H2,1-3H3,(H,27,30).
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide has a molecular weight of 507.63 g/mol, XLogP of 3.28, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide is sourced from PubChem (CID 30273469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).