tert-butyl (3S)-3-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-4-(benzenesulfonyl)piperazine-1-carboxylate

C22H29FN4O4S — CID 121383848

IUPACtert-butyl (3S)-3-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-4-(benzenesulfonyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccccc2)[C@@H](CCc2c(N)cncc2F)C1
InChIInChI=1S/C22H29FN4O4S/c1-22(2,3)31-21(28)26-11-12-27(32(29,30)17-7-5-4-6-8-17)16(15-26)9-10-18-19(23)13-25-14-20(18)24/h4-8,13-14,16H,9-12,15,24H2,1-3H3/t16-/m0/s1
InChIKeyQPBNYZCURHLONC-INIZCTEOSA-N
MW464.56 g/mol
LogP3.05
Rot. Bonds5

About tert-butyl (3S)-3-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-4-(benzenesulfonyl)piperazine-1-carboxylate

tert-butyl (3S)-3-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-4-(benzenesulfonyl)piperazine-1-carboxylate (PubChem CID 121383848) has the molecular formula C22H29FN4O4S and a molecular weight of 464.56 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-4-(benzenesulfonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-4-(benzenesulfonyl)piperazine-1-carboxylate
PubChem CID121383848
Molecular FormulaC22H29FN4O4S
Molecular Weight464.56 g/mol
Exact Mass464.19
IUPAC Nametert-butyl (3S)-3-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-4-(benzenesulfonyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccccc2)[C@@H](CCc2c(N)cncc2F)C1
InChIInChI=1S/C22H29FN4O4S/c1-22(2,3)31-21(28)26-11-12-27(32(29,30)17-7-5-4-6-8-17)16(15-26)9-10-18-19(23)13-25-14-20(18)24/h4-8,13-14,16H,9-12,15,24H2,1-3H3/t16-/m0/s1
InChIKeyQPBNYZCURHLONC-INIZCTEOSA-N
XLogP3.05
TPSA105.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-3-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-4-(benzenesulfonyl)piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(benzenesulfonyl)-3-[benzyl(methyl)carbamoyl]piperazine-1-carboxylate
CID 166637107
tert-butyl 3-[2-[3-fluoro-5-(methylamino)-4-pyridinyl]ethyl]-4-propylsulfanylpiperazine-1-carboxylate
CID 144917370
benzyl (3S)-4-(benzenesulfonyl)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]piperazine-1-carboxylate
CID 131748131
tert-butyl (3R)-4-(azecin-6-ylsulfonyl)-3-methyl-1,4-diazocane-1-carboxylate
CID 162489821
tert-butyl 3-(hydroxymethyl)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 71166027
tert-butyl (3R)-4-[(2-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 97177218
tert-butyl (3S)-4-(benzenesulfonyl)-3-[2-[(2S)-2-[[(2S)-3,3-bis(4-fluorophenyl)-2-(methoxycarbonylamino)propanoyl]amino]cyclopentyl]ethyl]piperazine-1-carboxylate
CID 121388556
(2S)-1-[4-(bromomethyl)phenyl]sulfonyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97173923
tert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate
CID 67044958
tert-butyl (3S)-4-(benzenesulfonyl)-3-[(E)-2-[(1S,2R)-2-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]ethenyl]piperazine-1-carboxylate
CID 162052589
tert-butyl 4-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-(hydroxymethyl)piperazine-1-carboxylate
CID 146301498
tert-butyl (6R,9S)-9-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate;tert-butyl (6R,9S)-9-[2-[3-fluoro-5-(3,3,3-trifluoro-2-oxopropyl)-4-pyridinyl]ethyl]-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decane-7-carboxylate
CID 159167590

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-4-(benzenesulfonyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-4-(benzenesulfonyl)piperazine-1-carboxylate (CID 121383848) is tert-butyl (3S)-3-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-4-(benzenesulfonyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-4-(benzenesulfonyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-4-(benzenesulfonyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccccc2)[C@@H](CCc2c(N)cncc2F)C1.
What is the InChIKey of tert-butyl (3S)-3-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-4-(benzenesulfonyl)piperazine-1-carboxylate?
The InChIKey is QPBNYZCURHLONC-INIZCTEOSA-N. The full InChI is InChI=1S/C22H29FN4O4S/c1-22(2,3)31-21(28)26-11-12-27(32(29,30)17-7-5-4-6-8-17)16(15-26)9-10-18-19(23)13-25-14-20(18)24/h4-8,13-14,16H,9-12,15,24H2,1-3H3/t16-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-4-(benzenesulfonyl)piperazine-1-carboxylate?
tert-butyl (3S)-3-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-4-(benzenesulfonyl)piperazine-1-carboxylate has a molecular weight of 464.56 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[2-(3-amino-5-fluoro-4-pyridinyl)ethyl]-4-(benzenesulfonyl)piperazine-1-carboxylate is sourced from PubChem (CID 121383848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).