tert-butyl 4-[(3-fluoro-4-methylphenyl)sulfonyl-methylamino]piperidine-1-carboxylate

C18H27FN2O4S — CID 60539981

IUPACtert-butyl 4-[(3-fluoro-4-methylphenyl)sulfonyl-methylamino]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C)C2CCN(C(=O)OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C18H27FN2O4S/c1-13-6-7-15(12-16(13)19)26(23,24)20(5)14-8-10-21(11-9-14)17(22)25-18(2,3)4/h6-7,12,14H,8-11H2,1-5H3
InChIKeyZUXNFXZBLUCULH-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.15
Rot. Bonds3

About tert-butyl 4-[(3-fluoro-4-methylphenyl)sulfonyl-methylamino]piperidine-1-carboxylate

tert-butyl 4-[(3-fluoro-4-methylphenyl)sulfonyl-methylamino]piperidine-1-carboxylate (PubChem CID 60539981) has the molecular formula C18H27FN2O4S and a molecular weight of 386.49 g/mol. Its IUPAC name is tert-butyl 4-[(3-fluoro-4-methylphenyl)sulfonyl-methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-fluoro-4-methylphenyl)sulfonyl-methylamino]piperidine-1-carboxylate
PubChem CID60539981
Molecular FormulaC18H27FN2O4S
Molecular Weight386.49 g/mol
Exact Mass386.17
IUPAC Nametert-butyl 4-[(3-fluoro-4-methylphenyl)sulfonyl-methylamino]piperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N(C)C2CCN(C(=O)OC(C)(C)C)CC2)cc1F
InChIInChI=1S/C18H27FN2O4S/c1-13-6-7-15(12-16(13)19)26(23,24)20(5)14-8-10-21(11-9-14)17(22)25-18(2,3)4/h6-7,12,14H,8-11H2,1-5H3
InChIKeyZUXNFXZBLUCULH-UHFFFAOYSA-N
XLogP3.15
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-fluoro-4-methylphenyl)sulfonyl-methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-fluoro-4-methylphenyl)sulfonyl-methylamino]piperidine-1-carboxylate (CID 60539981) is tert-butyl 4-[(3-fluoro-4-methylphenyl)sulfonyl-methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-fluoro-4-methylphenyl)sulfonyl-methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-fluoro-4-methylphenyl)sulfonyl-methylamino]piperidine-1-carboxylate is Cc1ccc(S(=O)(=O)N(C)C2CCN(C(=O)OC(C)(C)C)CC2)cc1F.
What is the InChIKey of tert-butyl 4-[(3-fluoro-4-methylphenyl)sulfonyl-methylamino]piperidine-1-carboxylate?
The InChIKey is ZUXNFXZBLUCULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27FN2O4S/c1-13-6-7-15(12-16(13)19)26(23,24)20(5)14-8-10-21(11-9-14)17(22)25-18(2,3)4/h6-7,12,14H,8-11H2,1-5H3.
What are the key properties of tert-butyl 4-[(3-fluoro-4-methylphenyl)sulfonyl-methylamino]piperidine-1-carboxylate?
tert-butyl 4-[(3-fluoro-4-methylphenyl)sulfonyl-methylamino]piperidine-1-carboxylate has a molecular weight of 386.49 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-fluoro-4-methylphenyl)sulfonyl-methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 60539981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).