tert-butyl 4-[1-(2-fluorophenyl)-3-(methanesulfinamido)propyl]piperazine-1-carboxylate

C19H30FN3O3S — CID 142157019

IUPACtert-butyl 4-[1-(2-fluorophenyl)-3-(methanesulfinamido)propyl]piperazine-1-carboxylate
SMILESCS(=O)NCCC(c1ccccc1F)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H30FN3O3S/c1-19(2,3)26-18(24)23-13-11-22(12-14-23)17(9-10-21-27(4)25)15-7-5-6-8-16(15)20/h5-8,17,21H,9-14H2,1-4H3
InChIKeyDVAYYWWDSMITMF-UHFFFAOYSA-N
MW399.53 g/mol
LogP2.69
Rot. Bonds6

About tert-butyl 4-[1-(2-fluorophenyl)-3-(methanesulfinamido)propyl]piperazine-1-carboxylate

tert-butyl 4-[1-(2-fluorophenyl)-3-(methanesulfinamido)propyl]piperazine-1-carboxylate (PubChem CID 142157019) has the molecular formula C19H30FN3O3S and a molecular weight of 399.53 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-fluorophenyl)-3-(methanesulfinamido)propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-fluorophenyl)-3-(methanesulfinamido)propyl]piperazine-1-carboxylate
PubChem CID142157019
Molecular FormulaC19H30FN3O3S
Molecular Weight399.53 g/mol
Exact Mass399.20
IUPAC Nametert-butyl 4-[1-(2-fluorophenyl)-3-(methanesulfinamido)propyl]piperazine-1-carboxylate
SMILESCS(=O)NCCC(c1ccccc1F)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H30FN3O3S/c1-19(2,3)26-18(24)23-13-11-22(12-14-23)17(9-10-21-27(4)25)15-7-5-6-8-16(15)20/h5-8,17,21H,9-14H2,1-4H3
InChIKeyDVAYYWWDSMITMF-UHFFFAOYSA-N
XLogP2.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2-fluorophenyl)-3-(methanesulfinamido)propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2-fluorophenyl)-3-(methanesulfinamido)propyl]piperazine-1-carboxylate (CID 142157019) is tert-butyl 4-[1-(2-fluorophenyl)-3-(methanesulfinamido)propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2-fluorophenyl)-3-(methanesulfinamido)propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2-fluorophenyl)-3-(methanesulfinamido)propyl]piperazine-1-carboxylate is CS(=O)NCCC(c1ccccc1F)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-(2-fluorophenyl)-3-(methanesulfinamido)propyl]piperazine-1-carboxylate?
The InChIKey is DVAYYWWDSMITMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30FN3O3S/c1-19(2,3)26-18(24)23-13-11-22(12-14-23)17(9-10-21-27(4)25)15-7-5-6-8-16(15)20/h5-8,17,21H,9-14H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(2-fluorophenyl)-3-(methanesulfinamido)propyl]piperazine-1-carboxylate?
tert-butyl 4-[1-(2-fluorophenyl)-3-(methanesulfinamido)propyl]piperazine-1-carboxylate has a molecular weight of 399.53 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2-fluorophenyl)-3-(methanesulfinamido)propyl]piperazine-1-carboxylate is sourced from PubChem (CID 142157019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).