benzyl (2S,4R)-4-(3-fluoroanilino)-4-[[(2-hydroxy-3-methoxyphenoxy)sulfonylamino]methyl]-2-methylpiperidine-1-carboxylate

C28H32FN3O7S — CID 58157882

IUPACbenzyl (2S,4R)-4-(3-fluoroanilino)-4-[[(2-hydroxy-3-methoxyphenoxy)sulfonylamino]methyl]-2-methylpiperidine-1-carboxylate
SMILESCOc1cccc(OS(=O)(=O)NC[C@@]2(Nc3cccc(F)c3)CCN(C(=O)OCc3ccccc3)[C@@H](C)C2)c1O
InChIInChI=1S/C28H32FN3O7S/c1-20-17-28(31-23-11-6-10-22(29)16-23,14-15-32(20)27(34)38-18-21-8-4-3-5-9-21)19-30-40(35,36)39-25-13-7-12-24(37-2)26(25)33/h3-13,16,20,30-31,33H,14-15,17-19H2,1-2H3/t20-,28+/m0/s1
InChIKeyJBDLSOBXWILEQE-WTYVLRPYSA-N
MW573.64 g/mol
LogP4.43
Rot. Bonds10

About benzyl (2S,4R)-4-(3-fluoroanilino)-4-[[(2-hydroxy-3-methoxyphenoxy)sulfonylamino]methyl]-2-methylpiperidine-1-carboxylate

benzyl (2S,4R)-4-(3-fluoroanilino)-4-[[(2-hydroxy-3-methoxyphenoxy)sulfonylamino]methyl]-2-methylpiperidine-1-carboxylate (PubChem CID 58157882) has the molecular formula C28H32FN3O7S and a molecular weight of 573.64 g/mol. Its IUPAC name is benzyl (2S,4R)-4-(3-fluoroanilino)-4-[[(2-hydroxy-3-methoxyphenoxy)sulfonylamino]methyl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-(3-fluoroanilino)-4-[[(2-hydroxy-3-methoxyphenoxy)sulfonylamino]methyl]-2-methylpiperidine-1-carboxylate
PubChem CID58157882
Molecular FormulaC28H32FN3O7S
Molecular Weight573.64 g/mol
Exact Mass573.19
IUPAC Namebenzyl (2S,4R)-4-(3-fluoroanilino)-4-[[(2-hydroxy-3-methoxyphenoxy)sulfonylamino]methyl]-2-methylpiperidine-1-carboxylate
SMILESCOc1cccc(OS(=O)(=O)NC[C@@]2(Nc3cccc(F)c3)CCN(C(=O)OCc3ccccc3)[C@@H](C)C2)c1O
InChIInChI=1S/C28H32FN3O7S/c1-20-17-28(31-23-11-6-10-22(29)16-23,14-15-32(20)27(34)38-18-21-8-4-3-5-9-21)19-30-40(35,36)39-25-13-7-12-24(37-2)26(25)33/h3-13,16,20,30-31,33H,14-15,17-19H2,1-2H3/t20-,28+/m0/s1
InChIKeyJBDLSOBXWILEQE-WTYVLRPYSA-N
XLogP4.43
TPSA126.43 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.64
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze benzyl (2S,4R)-4-(3-fluoroanilino)-4-[[(2-hydroxy-3-methoxyphenoxy)sulfonylamino]methyl]-2-methylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate
CID 57475597
benzyl (2S)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylate
CID 66930475
benzyl (2S,4S)-4-[(3-fluorophenyl)methyl]-4-formyl-2-methylpiperidine-1-carboxylate
CID 58432875
benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 118798310
benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2-oxo-3-(trifluoromethylsulfonyloxy)-1,8-diazaspiro[4.5]dec-3-ene-8-carboxylate
CID 58432871
benzyl (5R,7S)-1-(3-fluorophenyl)-7-methyl-2,2-dioxo-2λ6-thia-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 58157924
benzyl 1-(3-fluorophenyl)-3,3,7-trimethyl-2,2,4-trioxo-2λ6-thia-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 77295615
benzyl (2S,4R)-4-formyl-4-[(2-methoxy-2-oxoethyl)sulfonylamino]-2-methylpiperidine-1-carboxylate
CID 86686857
benzyl 1-(5-fluoro-2-hydroxyphenyl)-5-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118387264
1-O-benzyl 4-O-methyl (2R)-2-methylpiperidine-1,4-dicarboxylate
CID 135393323
benzyl 2-hydroxy-3-methoxybenzoate
CID 18075523
benzyl 4-cyano-2-methyl-4-[2-(4-propan-2-ylsulfonylphenyl)anilino]piperidine-1-carboxylate
CID 66790139

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-(3-fluoroanilino)-4-[[(2-hydroxy-3-methoxyphenoxy)sulfonylamino]methyl]-2-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-(3-fluoroanilino)-4-[[(2-hydroxy-3-methoxyphenoxy)sulfonylamino]methyl]-2-methylpiperidine-1-carboxylate (CID 58157882) is benzyl (2S,4R)-4-(3-fluoroanilino)-4-[[(2-hydroxy-3-methoxyphenoxy)sulfonylamino]methyl]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-(3-fluoroanilino)-4-[[(2-hydroxy-3-methoxyphenoxy)sulfonylamino]methyl]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-(3-fluoroanilino)-4-[[(2-hydroxy-3-methoxyphenoxy)sulfonylamino]methyl]-2-methylpiperidine-1-carboxylate is COc1cccc(OS(=O)(=O)NC[C@@]2(Nc3cccc(F)c3)CCN(C(=O)OCc3ccccc3)[C@@H](C)C2)c1O.
What is the InChIKey of benzyl (2S,4R)-4-(3-fluoroanilino)-4-[[(2-hydroxy-3-methoxyphenoxy)sulfonylamino]methyl]-2-methylpiperidine-1-carboxylate?
The InChIKey is JBDLSOBXWILEQE-WTYVLRPYSA-N. The full InChI is InChI=1S/C28H32FN3O7S/c1-20-17-28(31-23-11-6-10-22(29)16-23,14-15-32(20)27(34)38-18-21-8-4-3-5-9-21)19-30-40(35,36)39-25-13-7-12-24(37-2)26(25)33/h3-13,16,20,30-31,33H,14-15,17-19H2,1-2H3/t20-,28+/m0/s1.
What are the key properties of benzyl (2S,4R)-4-(3-fluoroanilino)-4-[[(2-hydroxy-3-methoxyphenoxy)sulfonylamino]methyl]-2-methylpiperidine-1-carboxylate?
benzyl (2S,4R)-4-(3-fluoroanilino)-4-[[(2-hydroxy-3-methoxyphenoxy)sulfonylamino]methyl]-2-methylpiperidine-1-carboxylate has a molecular weight of 573.64 g/mol, XLogP of 4.43, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-(3-fluoroanilino)-4-[[(2-hydroxy-3-methoxyphenoxy)sulfonylamino]methyl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 58157882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).