methyl 2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate

C17H24FN3O5S — CID 74661727

IUPACmethyl 2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(C)C
InChIInChI=1S/C17H24FN3O5S/c1-12(2)15(16(22)26-3)19-17(23)20-8-10-21(11-9-20)27(24,25)14-6-4-13(18)5-7-14/h4-7,12,15H,8-11H2,1-3H3,(H,19,23)
InChIKeyWFZUIKHOKYGLSP-UHFFFAOYSA-N
MW401.46 g/mol
LogP1.04
Rot. Bonds5

About methyl 2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate

methyl 2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate (PubChem CID 74661727) has the molecular formula C17H24FN3O5S and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl 2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate
PubChem CID74661727
Molecular FormulaC17H24FN3O5S
Molecular Weight401.46 g/mol
Exact Mass401.14
IUPAC Namemethyl 2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(C)C
InChIInChI=1S/C17H24FN3O5S/c1-12(2)15(16(22)26-3)19-17(23)20-8-10-21(11-9-20)27(24,25)14-6-4-13(18)5-7-14/h4-7,12,15H,8-11H2,1-3H3,(H,19,23)
InChIKeyWFZUIKHOKYGLSP-UHFFFAOYSA-N
XLogP1.04
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate
CID 39333172
methyl (2R)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-phenylpropanoate
CID 124645062
2,6-difluoro-N-[(2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 41091567
N-(4-fluorophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 6468041
N-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 24537444
(2R,3S)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid
CID 58723774
3-amino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 119678794
2-amino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120983562
methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 4825564
N-propan-2-yl-4-(4-propan-2-yloxyphenyl)sulfonylpiperazine-1-carboxamide
CID 110811202
methyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
CID 2012778
[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-methyl-1-oxopentan-2-yl]urea
CID 9204321

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate (CID 74661727) is methyl 2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)C(C)C.
What is the InChIKey of methyl 2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate?
The InChIKey is WFZUIKHOKYGLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O5S/c1-12(2)15(16(22)26-3)19-17(23)20-8-10-21(11-9-20)27(24,25)14-6-4-13(18)5-7-14/h4-7,12,15H,8-11H2,1-3H3,(H,19,23).
What are the key properties of methyl 2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate?
methyl 2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate has a molecular weight of 401.46 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 74661727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).