2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

C22H27FN4O4S — CID 4849333

IUPAC2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCC(C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C22H27FN4O4S/c1-16(26(2)15-21(28)24-19-7-5-6-17(23)14-19)22(29)25-18-8-10-20(11-9-18)32(30,31)27-12-3-4-13-27/h5-11,14,16H,3-4,12-13,15H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyIVDSWEUUFDWVIE-UHFFFAOYSA-N
MW462.55 g/mol
LogP2.51
Rot. Bonds8

About 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 4849333) has the molecular formula C22H27FN4O4S and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID4849333
Molecular FormulaC22H27FN4O4S
Molecular Weight462.55 g/mol
Exact Mass462.17
IUPAC Name2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCC(C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)CC(=O)Nc1cccc(F)c1
InChIInChI=1S/C22H27FN4O4S/c1-16(26(2)15-21(28)24-19-7-5-6-17(23)14-19)22(29)25-18-8-10-20(11-9-18)32(30,31)27-12-3-4-13-27/h5-11,14,16H,3-4,12-13,15H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyIVDSWEUUFDWVIE-UHFFFAOYSA-N
XLogP2.51
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 4849333) is 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is CC(C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)CC(=O)Nc1cccc(F)c1.
What is the InChIKey of 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is IVDSWEUUFDWVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O4S/c1-16(26(2)15-21(28)24-19-7-5-6-17(23)14-19)22(29)25-18-8-10-20(11-9-18)32(30,31)27-12-3-4-13-27/h5-11,14,16H,3-4,12-13,15H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 462.55 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 4849333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).