2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(3-pyrrolidin-1-ylpropyl)acetamide

C22H28FN3O4S — CID 30273400

IUPAC2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCC2)c2ccccc2F)cc1
InChIInChI=1S/C22H28FN3O4S/c1-30-18-9-11-19(12-10-18)31(28,29)26(21-8-3-2-7-20(21)23)17-22(27)24-13-6-16-25-14-4-5-15-25/h2-3,7-12H,4-6,13-17H2,1H3,(H,24,27)
InChIKeySYJNDQMLGIXIKR-UHFFFAOYSA-N
MW449.55 g/mol
LogP2.63
Rot. Bonds10

About 2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(3-pyrrolidin-1-ylpropyl)acetamide

2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(3-pyrrolidin-1-ylpropyl)acetamide (PubChem CID 30273400) has the molecular formula C22H28FN3O4S and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(3-pyrrolidin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(3-pyrrolidin-1-ylpropyl)acetamide
PubChem CID30273400
Molecular FormulaC22H28FN3O4S
Molecular Weight449.55 g/mol
Exact Mass449.18
IUPAC Name2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(3-pyrrolidin-1-ylpropyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCC2)c2ccccc2F)cc1
InChIInChI=1S/C22H28FN3O4S/c1-30-18-9-11-19(12-10-18)31(28,29)26(21-8-3-2-7-20(21)23)17-22(27)24-13-6-16-25-14-4-5-15-25/h2-3,7-12H,4-6,13-17H2,1H3,(H,24,27)
InChIKeySYJNDQMLGIXIKR-UHFFFAOYSA-N
XLogP2.63
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
N-[3-(2-ethylpiperidin-1-yl)propyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 43901171
N-[3-(dimethylamino)propyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30271846
2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30278169
2-(N-(3,4-dimethoxyphenyl)sulfonyl-2-fluoroanilino)-N-[3-(4-methylpiperidin-1-yl)propyl]acetamide
CID 30273469
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30278199
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 43900108
2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 30267910
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30264278
2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(4-fluorophenyl)acetamide
CID 30264759
2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(1R)-1-phenylethyl]acetamide
CID 30257028
2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[3-(2-methoxyphenyl)propyl]acetamide
CID 30205214

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The IUPAC name of 2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(3-pyrrolidin-1-ylpropyl)acetamide (CID 30273400) is 2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(3-pyrrolidin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The canonical SMILES for 2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(3-pyrrolidin-1-ylpropyl)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCCCN2CCCC2)c2ccccc2F)cc1.
What is the InChIKey of 2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
The InChIKey is SYJNDQMLGIXIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4S/c1-30-18-9-11-19(12-10-18)31(28,29)26(21-8-3-2-7-20(21)23)17-22(27)24-13-6-16-25-14-4-5-15-25/h2-3,7-12H,4-6,13-17H2,1H3,(H,24,27).
What are the key properties of 2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(3-pyrrolidin-1-ylpropyl)acetamide?
2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(3-pyrrolidin-1-ylpropyl)acetamide has a molecular weight of 449.55 g/mol, XLogP of 2.63, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-(3-pyrrolidin-1-ylpropyl)acetamide is sourced from PubChem (CID 30273400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).