[(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate

C29H38ClN3O4S — CID 163912900

IUPAC[(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESCC1(c2ccccc2)CC[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H38ClN3O4S/c1-29(23-8-4-2-5-9-23)17-14-26(33(29)38(35,36)27-12-10-24(30)11-13-27)22-37-28(34)32-20-15-25(16-21-32)31-18-6-3-7-19-31/h2,4-5,8-13,25-26H,3,6-7,14-22H2,1H3/t26-,29?/m1/s1
InChIKeyQTSAWQUFLDLLAN-QZWVJJBASA-N
MW560.16 g/mol
LogP5.50
Rot. Bonds6

About [(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate

[(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate (PubChem CID 163912900) has the molecular formula C29H38ClN3O4S and a molecular weight of 560.16 g/mol. Its IUPAC name is [(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
PubChem CID163912900
Molecular FormulaC29H38ClN3O4S
Molecular Weight560.16 g/mol
Exact Mass559.23
IUPAC Name[(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
SMILESCC1(c2ccccc2)CC[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H38ClN3O4S/c1-29(23-8-4-2-5-9-23)17-14-26(33(29)38(35,36)27-12-10-24(30)11-13-27)22-37-28(34)32-20-15-25(16-21-32)31-18-6-3-7-19-31/h2,4-5,8-13,25-26H,3,6-7,14-22H2,1H3/t26-,29?/m1/s1
InChIKeyQTSAWQUFLDLLAN-QZWVJJBASA-N
XLogP5.50
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.16
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate with MolForge

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Related Compounds

[1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate
CID 58850131
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(azepan-1-yl)pyrrolidine-1-carboxylate
CID 58850114
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-(piperidin-1-ylamino)piperidine-1-carboxylate
CID 163768021
[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(2,5-difluorophenyl)piperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate
CID 58850166
ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 1151828
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 2-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3,5-difluorophenyl)piperidin-2-yl]methyl 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(2-fluorophenyl)piperidin-2-yl]methyl 2-methyl-4-piperidin-1-ylpiperidine-1-carboxylate;[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-(3-fluorophenyl)piperidin-2-yl]methyl 4-methyl-4-piperidin-1-ylpiperidine-1-carboxylate
CID 158040753
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(1,3-dihydroisoindol-2-yl)piperidine-1-carboxylate
CID 58850229
[(2R,6R)-1-(benzenesulfonyl)-6-methylpiperidin-2-yl]methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)piperidine-1-carboxylate
CID 58850124
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl (2R)-4-cyclohexyl-2-methylpiperazine-1-carboxylate
CID 58850231
[(7R,10aS)-2-chloro-5,5-dioxo-8,9,10,10a-tetrahydro-7H-pyrido[1,2-b][1,2]benzothiazol-7-yl]methyl 4-(azepan-1-yl)piperidine-1-carboxylate
CID 67587382
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 4-pyridin-2-ylpiperazine-1-carboxylate
CID 10152239
benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate
CID 71192780

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
The IUPAC name of [(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate (CID 163912900) is [(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate.
What is the SMILES notation for [(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
The canonical SMILES for [(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate is CC1(c2ccccc2)CC[C@H](COC(=O)N2CCC(N3CCCCC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
The InChIKey is QTSAWQUFLDLLAN-QZWVJJBASA-N. The full InChI is InChI=1S/C29H38ClN3O4S/c1-29(23-8-4-2-5-9-23)17-14-26(33(29)38(35,36)27-12-10-24(30)11-13-27)22-37-28(34)32-20-15-25(16-21-32)31-18-6-3-7-19-31/h2,4-5,8-13,25-26H,3,6-7,14-22H2,1H3/t26-,29?/m1/s1.
What are the key properties of [(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate?
[(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate has a molecular weight of 560.16 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-chlorophenyl)sulfonyl-5-methyl-5-phenylpyrrolidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate is sourced from PubChem (CID 163912900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).