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

C21H24FN3O5S — CID 124645062

IUPACmethyl (2R)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H24FN3O5S/c1-30-20(26)19(15-16-5-3-2-4-6-16)23-21(27)24-11-13-25(14-12-24)31(28,29)18-9-7-17(22)8-10-18/h2-10,19H,11-15H2,1H3,(H,23,27)/t19-/m1/s1
InChIKeyKXKRANBPACXFPN-LJQANCHMSA-N
MW449.50 g/mol
LogP1.63
Rot. Bonds6

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

methyl (2R)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-phenylpropanoate (PubChem CID 124645062) has the molecular formula C21H24FN3O5S and a molecular weight of 449.50 g/mol. Its IUPAC name is methyl (2R)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-phenylpropanoate
PubChem CID124645062
Molecular FormulaC21H24FN3O5S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC Namemethyl (2R)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H24FN3O5S/c1-30-20(26)19(15-16-5-3-2-4-6-16)23-21(27)24-11-13-25(14-12-24)31(28,29)18-9-7-17(22)8-10-18/h2-10,19H,11-15H2,1H3,(H,23,27)/t19-/m1/s1
InChIKeyKXKRANBPACXFPN-LJQANCHMSA-N
XLogP1.63
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
CID 3268160
methyl 2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-methylbutanoate
CID 74661727
methyl 2-(morpholine-4-carbonylamino)-3-phenylpropanoate
CID 3297862
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154799
methyl 2-[(4-fluorobenzoyl)amino]-3-phenylpropanoate
CID 531401
methyl 2-[[4-(1H-indole-2-carbonyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
CID 71710533
methyl (2R)-2-[[2-(benzylamino)acetyl]amino]-3-(4-fluorophenyl)propanoate
CID 69416606
2-anilino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 119678772
(2R,3S)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-(1H-indol-3-yl)butanoic acid
CID 58723774
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 71904291
2-amino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120983562
2-anilino-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119678771

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-phenylpropanoate (CID 124645062) is methyl (2R)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)NC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of methyl (2R)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is KXKRANBPACXFPN-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24FN3O5S/c1-30-20(26)19(15-16-5-3-2-4-6-16)23-21(27)24-11-13-25(14-12-24)31(28,29)18-9-7-17(22)8-10-18/h2-10,19H,11-15H2,1H3,(H,23,27)/t19-/m1/s1.
What are the key properties of methyl (2R)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-phenylpropanoate?
methyl (2R)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 449.50 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 124645062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).