N-[[3-(aminomethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-3-(2-methoxyacetyl)imidazolidine-2-carboxamide

C21H25FN4O5S — CID 23733168

IUPACN-[[3-(aminomethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-3-(2-methoxyacetyl)imidazolidine-2-carboxamide
SMILESCOCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)C1C(=O)NCc1cccc(CN)c1
InChIInChI=1S/C21H25FN4O5S/c1-31-14-19(27)25-9-10-26(32(29,30)18-7-5-17(22)6-8-18)21(25)20(28)24-13-16-4-2-3-15(11-16)12-23/h2-8,11,21H,9-10,12-14,23H2,1H3,(H,24,28)
InChIKeyQHIHRBDVRWZIEX-UHFFFAOYSA-N
MW464.52 g/mol
LogP0.41
Rot. Bonds8

About N-[[3-(aminomethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-3-(2-methoxyacetyl)imidazolidine-2-carboxamide

N-[[3-(aminomethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-3-(2-methoxyacetyl)imidazolidine-2-carboxamide (PubChem CID 23733168) has the molecular formula C21H25FN4O5S and a molecular weight of 464.52 g/mol. Its IUPAC name is N-[[3-(aminomethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-3-(2-methoxyacetyl)imidazolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(aminomethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-3-(2-methoxyacetyl)imidazolidine-2-carboxamide
PubChem CID23733168
Molecular FormulaC21H25FN4O5S
Molecular Weight464.52 g/mol
Exact Mass464.15
IUPAC NameN-[[3-(aminomethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-3-(2-methoxyacetyl)imidazolidine-2-carboxamide
SMILESCOCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)C1C(=O)NCc1cccc(CN)c1
InChIInChI=1S/C21H25FN4O5S/c1-31-14-19(27)25-9-10-26(32(29,30)18-7-5-17(22)6-8-18)21(25)20(28)24-13-16-4-2-3-15(11-16)12-23/h2-8,11,21H,9-10,12-14,23H2,1H3,(H,24,28)
InChIKeyQHIHRBDVRWZIEX-UHFFFAOYSA-N
XLogP0.41
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(aminomethyl)phenyl]methyl]-1-(cyclohexanecarbonyl)-3-(3,4-dichlorophenyl)sulfonylimidazolidine-2-carboxamide
CID 23882981
N-[[3-(aminomethyl)phenyl]methyl]-1-(3,5-difluorobenzoyl)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]imidazolidine-2-carboxamide
CID 23959792
N-[[3-(aminomethyl)phenyl]methyl]-1-(3-fluorobenzoyl)-3-(4-fluorobenzoyl)imidazolidine-2-carboxamide
CID 23996818
N-[[3-(aminomethyl)phenyl]methyl]-1-(3,4-dichlorophenyl)sulfonyl-3-thiophen-2-ylsulfonylimidazolidine-2-carboxamide
CID 23799188
N-(2-aminoethyl)-1-benzoyl-3-(4-fluorophenyl)sulfonylimidazolidine-2-carboxamide
CID 23798658
6-(4-fluorophenyl)-N-[(3-fluorophenyl)methyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide
CID 42849482
2-N-[[3-(aminomethyl)phenyl]methyl]-1-N-(4-methoxyphenyl)-3-propylsulfonylimidazolidine-1,2-dicarboxamide
CID 23733608
1-(4-fluorophenyl)sulfonyl-N-[[3-(4-methoxyphenyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 75298437
N-[(3-cyclopropylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 70941491
1-(4-fluorophenyl)sulfonyl-N-[(3-methylphenyl)methyl]piperidine-4-carboxamide
CID 38294766
4-(4-chlorophenyl)sulfonyl-1-N-(4-fluorophenyl)-3-N-[(3-methoxyphenyl)methyl]piperazine-1,3-dicarboxamide
CID 134085217
(2S)-N-[[3-[(3,4-difluorophenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118413755

Frequently Asked Questions

What is the IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-3-(2-methoxyacetyl)imidazolidine-2-carboxamide?
The IUPAC name of N-[[3-(aminomethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-3-(2-methoxyacetyl)imidazolidine-2-carboxamide (CID 23733168) is N-[[3-(aminomethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-3-(2-methoxyacetyl)imidazolidine-2-carboxamide.
What is the SMILES notation for N-[[3-(aminomethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-3-(2-methoxyacetyl)imidazolidine-2-carboxamide?
The canonical SMILES for N-[[3-(aminomethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-3-(2-methoxyacetyl)imidazolidine-2-carboxamide is COCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)C1C(=O)NCc1cccc(CN)c1.
What is the InChIKey of N-[[3-(aminomethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-3-(2-methoxyacetyl)imidazolidine-2-carboxamide?
The InChIKey is QHIHRBDVRWZIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O5S/c1-31-14-19(27)25-9-10-26(32(29,30)18-7-5-17(22)6-8-18)21(25)20(28)24-13-16-4-2-3-15(11-16)12-23/h2-8,11,21H,9-10,12-14,23H2,1H3,(H,24,28).
What are the key properties of N-[[3-(aminomethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-3-(2-methoxyacetyl)imidazolidine-2-carboxamide?
N-[[3-(aminomethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-3-(2-methoxyacetyl)imidazolidine-2-carboxamide has a molecular weight of 464.52 g/mol, XLogP of 0.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)phenyl]methyl]-1-(4-fluorophenyl)sulfonyl-3-(2-methoxyacetyl)imidazolidine-2-carboxamide is sourced from PubChem (CID 23733168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).