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

C21H26FN3O3S — CID 8517812

IUPAC(2R)-2-[(2-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)Cc1ccccc1F
InChIInChI=1S/C21H26FN3O3S/c1-16(24(2)15-17-7-3-4-8-20(17)22)21(26)23-18-9-11-19(12-10-18)29(27,28)25-13-5-6-14-25/h3-4,7-12,16H,5-6,13-15H2,1-2H3,(H,23,26)/t16-/m1/s1
InChIKeyLQFMABPDLHHXOO-MRXNPFEDSA-N
MW419.52 g/mol
LogP3.07
Rot. Bonds7

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

(2R)-2-[(2-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 8517812) has the molecular formula C21H26FN3O3S and a molecular weight of 419.52 g/mol. Its IUPAC name is (2R)-2-[(2-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(2-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID8517812
Molecular FormulaC21H26FN3O3S
Molecular Weight419.52 g/mol
Exact Mass419.17
IUPAC Name(2R)-2-[(2-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)Cc1ccccc1F
InChIInChI=1S/C21H26FN3O3S/c1-16(24(2)15-17-7-3-4-8-20(17)22)21(26)23-18-9-11-19(12-10-18)29(27,28)25-13-5-6-14-25/h3-4,7-12,16H,5-6,13-15H2,1-2H3,(H,23,26)/t16-/m1/s1
InChIKeyLQFMABPDLHHXOO-MRXNPFEDSA-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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Related Compounds

2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 24665025
2-[(2-fluorophenyl)methyl-methylamino]-N-(4-sulfamoylphenyl)propanamide
CID 4845097
(2R)-2-[methyl(thiophen-2-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 8516869
2-[methyl-[(2-pyrrolidin-1-ylphenyl)methyl]amino]-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 45356007
(2-fluorophenyl)methyl-methyl-[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]azanium
CID 8517809
(2R)-2-[methyl(thiophen-3-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9054681
(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 135952221
(2S)-N-[3-(dimethylsulfamoyl)phenyl]-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 8517945
(2S)-N-(1,3-benzodioxol-5-yl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 8517821
(2S)-2-[ethyl(thiophen-2-ylmethyl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 8718360
(2R)-N-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 8517819
(2R)-2-chloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2369628

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of (2R)-2-[(2-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 8517812) is (2R)-2-[(2-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2R)-2-[(2-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2R)-2-[(2-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1)N(C)Cc1ccccc1F.
What is the InChIKey of (2R)-2-[(2-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is LQFMABPDLHHXOO-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26FN3O3S/c1-16(24(2)15-17-7-3-4-8-20(17)22)21(26)23-18-9-11-19(12-10-18)29(27,28)25-13-5-6-14-25/h3-4,7-12,16H,5-6,13-15H2,1-2H3,(H,23,26)/t16-/m1/s1.
What are the key properties of (2R)-2-[(2-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
(2R)-2-[(2-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 (2R)-2-[(2-fluorophenyl)methyl-methylamino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 8517812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).