tert-butyl 4-[[3-[2-fluoro-5-[[(3-methylphenyl)sulfonylamino]methyl]phenyl]phenyl]methyl]piperazine-1-carboxylate

C30H36FN3O4S — CID 143846202

IUPACtert-butyl 4-[[3-[2-fluoro-5-[[(3-methylphenyl)sulfonylamino]methyl]phenyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCc1cccc(S(=O)(=O)NCc2ccc(F)c(-c3cccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)c1
InChIInChI=1S/C30H36FN3O4S/c1-22-7-5-10-26(17-22)39(36,37)32-20-23-11-12-28(31)27(19-23)25-9-6-8-24(18-25)21-33-13-15-34(16-14-33)29(35)38-30(2,3)4/h5-12,17-19,32H,13-16,20-21H2,1-4H3
InChIKeyPFVIPRKQXQKYEE-UHFFFAOYSA-N
MW553.70 g/mol
LogP5.33
Rot. Bonds7

About tert-butyl 4-[[3-[2-fluoro-5-[[(3-methylphenyl)sulfonylamino]methyl]phenyl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-[2-fluoro-5-[[(3-methylphenyl)sulfonylamino]methyl]phenyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 143846202) has the molecular formula C30H36FN3O4S and a molecular weight of 553.70 g/mol. Its IUPAC name is tert-butyl 4-[[3-[2-fluoro-5-[[(3-methylphenyl)sulfonylamino]methyl]phenyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[2-fluoro-5-[[(3-methylphenyl)sulfonylamino]methyl]phenyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID143846202
Molecular FormulaC30H36FN3O4S
Molecular Weight553.70 g/mol
Exact Mass553.24
IUPAC Nametert-butyl 4-[[3-[2-fluoro-5-[[(3-methylphenyl)sulfonylamino]methyl]phenyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCc1cccc(S(=O)(=O)NCc2ccc(F)c(-c3cccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)c1
InChIInChI=1S/C30H36FN3O4S/c1-22-7-5-10-26(17-22)39(36,37)32-20-23-11-12-28(31)27(19-23)25-9-6-8-24(18-25)21-33-13-15-34(16-14-33)29(35)38-30(2,3)4/h5-12,17-19,32H,13-16,20-21H2,1-4H3
InChIKeyPFVIPRKQXQKYEE-UHFFFAOYSA-N
XLogP5.33
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[3-[2-fluoro-5-[[(3-methylphenyl)sulfonylamino]methyl]phenyl]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-(cyclopropylmethyl)-3-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 37002112
lithium;3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid;hydroxide;hydrate
CID 157103833
[3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]boronic acid
CID 42609723
tert-butyl 4-[[4-[2-(3-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 161306474
tert-butyl 4-[(3-cyano-4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 68767674
3-[N-(2-carboxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]anilino]propanoic acid
CID 170979907
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-[[3-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate
CID 70337311
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[(3-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 168512697
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[[3-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]methyl]piperazine-1-carboxylate
CID 171675527

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[2-fluoro-5-[[(3-methylphenyl)sulfonylamino]methyl]phenyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[2-fluoro-5-[[(3-methylphenyl)sulfonylamino]methyl]phenyl]phenyl]methyl]piperazine-1-carboxylate (CID 143846202) is tert-butyl 4-[[3-[2-fluoro-5-[[(3-methylphenyl)sulfonylamino]methyl]phenyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[2-fluoro-5-[[(3-methylphenyl)sulfonylamino]methyl]phenyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[2-fluoro-5-[[(3-methylphenyl)sulfonylamino]methyl]phenyl]phenyl]methyl]piperazine-1-carboxylate is Cc1cccc(S(=O)(=O)NCc2ccc(F)c(-c3cccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)c2)c1.
What is the InChIKey of tert-butyl 4-[[3-[2-fluoro-5-[[(3-methylphenyl)sulfonylamino]methyl]phenyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is PFVIPRKQXQKYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O4S/c1-22-7-5-10-26(17-22)39(36,37)32-20-23-11-12-28(31)27(19-23)25-9-6-8-24(18-25)21-33-13-15-34(16-14-33)29(35)38-30(2,3)4/h5-12,17-19,32H,13-16,20-21H2,1-4H3.
What are the key properties of tert-butyl 4-[[3-[2-fluoro-5-[[(3-methylphenyl)sulfonylamino]methyl]phenyl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[3-[2-fluoro-5-[[(3-methylphenyl)sulfonylamino]methyl]phenyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 553.70 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[2-fluoro-5-[[(3-methylphenyl)sulfonylamino]methyl]phenyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 143846202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).