N-{(2S)-1-[(4-fluorobenzyl)amino]-1-oxopropan-2-yl}-1-[(4-methoxyphenyl)sulfonyl]piperidine-4-carboxamide

C23H28FN3O5S — CID 17585298

IUPACN-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESC[C@@H](C(=O)NCC1=CC=C(C=C1)F)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)OC
InChIInChI=1S/C23H28FN3O5S/c1-16(22(28)25-15-17-3-5-19(24)6-4-17)26-23(29)18-11-13-27(14-12-18)33(30,31)21-9-7-20(32-2)8-10-21/h3-10,16,18H,11-15H2,1-2H3,(H,25,28)(H,26,29)/t16-/m0/s1
InChIKeySOFUFYLVBYLJFA-INIZCTEOSA-N
MW477.60 g/mol
LogP2.20
Rot. Bonds8

About N-{(2S)-1-[(4-fluorobenzyl)amino]-1-oxopropan-2-yl}-1-[(4-methoxyphenyl)sulfonyl]piperidine-4-carboxamide

N-{(2S)-1-[(4-fluorobenzyl)amino]-1-oxopropan-2-yl}-1-[(4-methoxyphenyl)sulfonyl]piperidine-4-carboxamide (PubChem CID 17585298) has the molecular formula C23H28FN3O5S and a molecular weight of 477.60 g/mol. Its IUPAC name is N-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-{(2S)-1-[(4-fluorobenzyl)amino]-1-oxopropan-2-yl}-1-[(4-methoxyphenyl)sulfonyl]piperidine-4-carboxamide
PubChem CID17585298
Molecular FormulaC23H28FN3O5S
Molecular Weight477.60 g/mol
Exact Mass477.17
IUPAC NameN-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESC[C@@H](C(=O)NCC1=CC=C(C=C1)F)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)OC
InChIInChI=1S/C23H28FN3O5S/c1-16(22(28)25-15-17-3-5-19(24)6-4-17)26-23(29)18-11-13-27(14-12-18)33(30,31)21-9-7-20(32-2)8-10-21/h3-10,16,18H,11-15H2,1-2H3,(H,25,28)(H,26,29)/t16-/m0/s1
InChIKeySOFUFYLVBYLJFA-INIZCTEOSA-N
XLogP2.20
TPSA113.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity751

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.60
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-Benzyl-3-(4-Methoxy-Benzenesulfonyl)-6-Oxo-Hexahydro-Pyrimidine-4-Carboxylic Acid Hydroxyamide
CID 445018
(R)-2-(N-Benzyl-4-methoxyphenylsulfonamido)-N-hydroxy-3-methylbutanamide
CID 9821883
(2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxy-2-phenylacetamide
CID 10502537
MMP-3 Inhibitor VIII
CID 10549329
2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxy-4-(morpholin-4-yl)butanamide
CID 10552056
(2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxypropanamide
CID 10594938
2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxy-3,3-dimethylbutanamide
CID 10621353
(2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxy-4,4-dimethylpentanamide
CID 10645799
(2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxy-4-(methylsulfanyl)butanamide
CID 10693625
MMP3 inhibitor 2
CID 10787514
2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxy-3-methylbutanamide
CID 10834357
2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxy-3-phenylpropanamide
CID 11797374

Frequently Asked Questions

What is the IUPAC name of N-{(2S)-1-[(4-fluorobenzyl)amino]-1-oxopropan-2-yl}-1-[(4-methoxyphenyl)sulfonyl]piperidine-4-carboxamide?
The IUPAC name of N-{(2S)-1-[(4-fluorobenzyl)amino]-1-oxopropan-2-yl}-1-[(4-methoxyphenyl)sulfonyl]piperidine-4-carboxamide (CID 17585298) is N-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-{(2S)-1-[(4-fluorobenzyl)amino]-1-oxopropan-2-yl}-1-[(4-methoxyphenyl)sulfonyl]piperidine-4-carboxamide?
The canonical SMILES for N-{(2S)-1-[(4-fluorobenzyl)amino]-1-oxopropan-2-yl}-1-[(4-methoxyphenyl)sulfonyl]piperidine-4-carboxamide is C[C@@H](C(=O)NCC1=CC=C(C=C1)F)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)OC.
What is the InChIKey of N-{(2S)-1-[(4-fluorobenzyl)amino]-1-oxopropan-2-yl}-1-[(4-methoxyphenyl)sulfonyl]piperidine-4-carboxamide?
The InChIKey is SOFUFYLVBYLJFA-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28FN3O5S/c1-16(22(28)25-15-17-3-5-19(24)6-4-17)26-23(29)18-11-13-27(14-12-18)33(30,31)21-9-7-20(32-2)8-10-21/h3-10,16,18H,11-15H2,1-2H3,(H,25,28)(H,26,29)/t16-/m0/s1.
What are the key properties of N-{(2S)-1-[(4-fluorobenzyl)amino]-1-oxopropan-2-yl}-1-[(4-methoxyphenyl)sulfonyl]piperidine-4-carboxamide?
N-{(2S)-1-[(4-fluorobenzyl)amino]-1-oxopropan-2-yl}-1-[(4-methoxyphenyl)sulfonyl]piperidine-4-carboxamide has a molecular weight of 477.60 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-{(2S)-1-[(4-fluorobenzyl)amino]-1-oxopropan-2-yl}-1-[(4-methoxyphenyl)sulfonyl]piperidine-4-carboxamide is sourced from PubChem (CID 17585298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).