tert-butyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]piperidine-1-carboxylate

C19H28FN3O5S — CID 55984259

IUPACtert-butyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]piperidine-1-carboxylate
SMILESCN(CC(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H28FN3O5S/c1-19(2,3)28-18(25)23-11-9-15(10-12-23)21-17(24)13-22(4)29(26,27)16-7-5-14(20)6-8-16/h5-8,15H,9-13H2,1-4H3,(H,21,24)
InChIKeyQVNICSWSBKIFTJ-UHFFFAOYSA-N
MW429.51 g/mol
LogP1.96
Rot. Bonds5

About tert-butyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]piperidine-1-carboxylate (PubChem CID 55984259) has the molecular formula C19H28FN3O5S and a molecular weight of 429.51 g/mol. Its IUPAC name is tert-butyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]piperidine-1-carboxylate
PubChem CID55984259
Molecular FormulaC19H28FN3O5S
Molecular Weight429.51 g/mol
Exact Mass429.17
IUPAC Nametert-butyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]piperidine-1-carboxylate
SMILESCN(CC(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C19H28FN3O5S/c1-19(2,3)28-18(25)23-11-9-15(10-12-23)21-17(24)13-22(4)29(26,27)16-7-5-14(20)6-8-16/h5-8,15H,9-13H2,1-4H3,(H,21,24)
InChIKeyQVNICSWSBKIFTJ-UHFFFAOYSA-N
XLogP1.96
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(4-fluorophenyl)sulfonyloxymethylamino]piperidine-1-carboxylate
CID 174847393
N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-[(4-fluorophenyl)sulfonyl-methylamino]acetamide
CID 124743858
2-[(4-acetylphenyl)sulfonyl-methylamino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetamide
CID 55961219
N-cyclopropyl-2-[methyl-[4-(trifluoromethylsulfanyl)phenyl]sulfonylamino]acetamide
CID 47079939
N-cyclopropyl-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 894252
tert-butyl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 18374698
N-cyclopropyl-2-[[2-(cyclopropylamino)-2-oxoethyl]-(4-fluorophenyl)sulfonylamino]acetamide
CID 18133694
2-[(4-acetylphenyl)sulfonyl-methylamino]-N-[1-(2,2-difluoroethyl)piperidin-4-yl]acetamide
CID 49073422
N-cyclopropyl-2-[(4-ethylphenyl)sulfonyl-methylamino]acetamide
CID 8816780
tert-butyl 4-[2-(4-fluorophenyl)sulfonylethyl]piperidine-1-carboxylate
CID 18374764
tert-butyl 4-[3-(4-fluorophenyl)prop-2-enoylamino]piperidine-1-carboxylate
CID 76868532
tert-butyl 4-[[1-[(4-fluorophenyl)methyl]cyclopropanecarbonyl]amino]piperidine-1-carboxylate
CID 169209417

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]piperidine-1-carboxylate (CID 55984259) is tert-butyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]piperidine-1-carboxylate is CN(CC(=O)NC1CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of tert-butyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]piperidine-1-carboxylate?
The InChIKey is QVNICSWSBKIFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O5S/c1-19(2,3)28-18(25)23-11-9-15(10-12-23)21-17(24)13-22(4)29(26,27)16-7-5-14(20)6-8-16/h5-8,15H,9-13H2,1-4H3,(H,21,24).
What are the key properties of tert-butyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]piperidine-1-carboxylate has a molecular weight of 429.51 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[(4-fluorophenyl)sulfonyl-methylamino]acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 55984259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).