tert-butyl-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamic acid

C17H26FN3O4S — CID 67447533

IUPACtert-butyl-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccc(CN2CCN(S(C)(=O)=O)CC2)cc1F
InChIInChI=1S/C17H26FN3O4S/c1-17(2,3)21(16(22)23)15-6-5-13(11-14(15)18)12-19-7-9-20(10-8-19)26(4,24)25/h5-6,11H,7-10,12H2,1-4H3,(H,22,23)
InChIKeyKHEJGXLXGDHUSY-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.19
Rot. Bonds4

About tert-butyl-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamic acid

tert-butyl-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamic acid (PubChem CID 67447533) has the molecular formula C17H26FN3O4S and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamic acid
PubChem CID67447533
Molecular FormulaC17H26FN3O4S
Molecular Weight387.48 g/mol
Exact Mass387.16
IUPAC Nametert-butyl-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1ccc(CN2CCN(S(C)(=O)=O)CC2)cc1F
InChIInChI=1S/C17H26FN3O4S/c1-17(2,3)21(16(22)23)15-6-5-13(11-14(15)18)12-19-7-9-20(10-8-19)26(4,24)25/h5-6,11H,7-10,12H2,1-4H3,(H,22,23)
InChIKeyKHEJGXLXGDHUSY-UHFFFAOYSA-N
XLogP2.19
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamic acid?
The IUPAC name of tert-butyl-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamic acid (CID 67447533) is tert-butyl-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamic acid.
What is the SMILES notation for tert-butyl-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamic acid?
The canonical SMILES for tert-butyl-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamic acid is CC(C)(C)N(C(=O)O)c1ccc(CN2CCN(S(C)(=O)=O)CC2)cc1F.
What is the InChIKey of tert-butyl-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamic acid?
The InChIKey is KHEJGXLXGDHUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O4S/c1-17(2,3)21(16(22)23)15-6-5-13(11-14(15)18)12-19-7-9-20(10-8-19)26(4,24)25/h5-6,11H,7-10,12H2,1-4H3,(H,22,23).
What are the key properties of tert-butyl-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamic acid?
tert-butyl-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamic acid has a molecular weight of 387.48 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-fluoro-4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]carbamic acid is sourced from PubChem (CID 67447533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).