2-[(4-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

C21H26FN3O3S — CID 4791826

IUPAC2-[(4-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCC(C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C21H26FN3O3S/c1-16(24(2)15-17-5-7-18(22)8-6-17)21(26)23-19-9-11-20(12-10-19)29(27,28)25-13-3-4-14-25/h5-12,16H,3-4,13-15H2,1-2H3,(H,23,26)
InChIKeyTYZBRDJWHVWPTI-UHFFFAOYSA-N
MW419.52 g/mol
LogP3.07
Rot. Bonds7

About 2-[(4-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

2-[(4-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 4791826) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID4791826
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Name2-[(4-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCC(C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C21H26FN3O3S/c1-16(24(2)15-17-5-7-18(22)8-6-17)21(26)23-19-9-11-20(12-10-19)29(27,28)25-13-3-4-14-25/h5-12,16H,3-4,13-15H2,1-2H3,(H,23,26)
InChIKeyTYZBRDJWHVWPTI-UHFFFAOYSA-N
XLogP3.07
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of 2-[(4-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 4791826) is 2-[(4-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is CC(C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is TYZBRDJWHVWPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-16(24(2)15-17-5-7-18(22)8-6-17)21(26)23-19-9-11-20(12-10-19)29(27,28)25-13-3-4-14-25/h5-12,16H,3-4,13-15H2,1-2H3,(H,23,26).
What are the key properties of 2-[(4-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
2-[(4-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 419.52 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 4791826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).