methyl (2S,4S)-4-(4-chlorophenoxy)-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate

C25H30ClNO6S — CID 138666030

IUPACmethyl (2S,4S)-4-(4-chlorophenoxy)-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccc(Cl)cc2)CN1S(=O)(=O)c1ccc(OCC2CCCCC2)cc1
InChIInChI=1S/C25H30ClNO6S/c1-31-25(28)24-15-22(33-21-9-7-19(26)8-10-21)16-27(24)34(29,30)23-13-11-20(12-14-23)32-17-18-5-3-2-4-6-18/h7-14,18,22,24H,2-6,15-17H2,1H3/t22-,24-/m0/s1
InChIKeyQHBAQFFJFVJAHF-UPVQGACJSA-N
MW508.04 g/mol
LogP4.68
Rot. Bonds8

About methyl (2S,4S)-4-(4-chlorophenoxy)-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate

methyl (2S,4S)-4-(4-chlorophenoxy)-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate (PubChem CID 138666030) has the molecular formula C25H30ClNO6S and a molecular weight of 508.04 g/mol. Its IUPAC name is methyl (2S,4S)-4-(4-chlorophenoxy)-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-(4-chlorophenoxy)-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate
PubChem CID138666030
Molecular FormulaC25H30ClNO6S
Molecular Weight508.04 g/mol
Exact Mass507.15
IUPAC Namemethyl (2S,4S)-4-(4-chlorophenoxy)-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](Oc2ccc(Cl)cc2)CN1S(=O)(=O)c1ccc(OCC2CCCCC2)cc1
InChIInChI=1S/C25H30ClNO6S/c1-31-25(28)24-15-22(33-21-9-7-19(26)8-10-21)16-27(24)34(29,30)23-13-11-20(12-14-23)32-17-18-5-3-2-4-6-18/h7-14,18,22,24H,2-6,15-17H2,1H3/t22-,24-/m0/s1
InChIKeyQHBAQFFJFVJAHF-UPVQGACJSA-N
XLogP4.68
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.04
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-3-aminopyrrolidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone
CID 138665506
tert-butyl N-[3-[(2S,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidine-2-carbonyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 138665456
[(4S)-4-amino-3,3-difluoropiperidin-1-yl]-[(2S,4S)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidin-2-yl]methanone
CID 138665034
(2S,4R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[4-(trifluoromethyl)phenoxy]piperidine-2-carboxylic acid
CID 138665283
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
methyl (2R,4R)-4-methylsulfonyloxy-1-(4-propoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10740862
methyl (2S,4S)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxylate
CID 59908685
(4-aminopiperidin-1-yl)-[(2R)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperazin-2-yl]methanone
CID 138665233
methyl (2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxylate
CID 138664986
methyl 1-(4-ethoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409870
1-O-tert-butyl 2-O-methyl (2R,4R)-4-(4-chlorophenoxy)pyrrolidine-1,2-dicarboxylate
CID 10498435
methyl (2R)-4-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 54043412

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-(4-chlorophenoxy)-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-(4-chlorophenoxy)-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate (CID 138666030) is methyl (2S,4S)-4-(4-chlorophenoxy)-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-(4-chlorophenoxy)-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-(4-chlorophenoxy)-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](Oc2ccc(Cl)cc2)CN1S(=O)(=O)c1ccc(OCC2CCCCC2)cc1.
What is the InChIKey of methyl (2S,4S)-4-(4-chlorophenoxy)-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate?
The InChIKey is QHBAQFFJFVJAHF-UPVQGACJSA-N. The full InChI is InChI=1S/C25H30ClNO6S/c1-31-25(28)24-15-22(33-21-9-7-19(26)8-10-21)16-27(24)34(29,30)23-13-11-20(12-14-23)32-17-18-5-3-2-4-6-18/h7-14,18,22,24H,2-6,15-17H2,1H3/t22-,24-/m0/s1.
What are the key properties of methyl (2S,4S)-4-(4-chlorophenoxy)-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate?
methyl (2S,4S)-4-(4-chlorophenoxy)-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate has a molecular weight of 508.04 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-(4-chlorophenoxy)-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 138666030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).