[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(methoxymethyl)piperidin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate

C22H34ClN3O5S — CID 58850150

IUPAC[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(methoxymethyl)piperidin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate
SMILESCOC[C@H]1CCC[C@@H](COC(=O)NCCCN2CCCC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H34ClN3O5S/c1-30-16-19-6-4-7-20(26(19)32(28,29)21-10-8-18(23)9-11-21)17-31-22(27)24-12-5-15-25-13-2-3-14-25/h8-11,19-20H,2-7,12-17H2,1H3,(H,24,27)/t19-,20+/m1/s1
InChIKeyPEZWUMWFENPRSI-UXHICEINSA-N
MW488.05 g/mol
LogP3.11
Rot. Bonds10

About [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(methoxymethyl)piperidin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate

[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(methoxymethyl)piperidin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate (PubChem CID 58850150) has the molecular formula C22H34ClN3O5S and a molecular weight of 488.05 g/mol. Its IUPAC name is [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(methoxymethyl)piperidin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate.

Molecular Properties

Compound Name[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(methoxymethyl)piperidin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate
PubChem CID58850150
Molecular FormulaC22H34ClN3O5S
Molecular Weight488.05 g/mol
Exact Mass487.19
IUPAC Name[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(methoxymethyl)piperidin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate
SMILESCOC[C@H]1CCC[C@@H](COC(=O)NCCCN2CCCC2)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H34ClN3O5S/c1-30-16-19-6-4-7-20(26(19)32(28,29)21-10-8-18(23)9-11-21)17-31-22(27)24-12-5-15-25-13-2-3-14-25/h8-11,19-20H,2-7,12-17H2,1H3,(H,24,27)/t19-,20+/m1/s1
InChIKeyPEZWUMWFENPRSI-UXHICEINSA-N
XLogP3.11
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.05
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-(4-chlorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate
CID 10163543
1-(4-chlorophenyl)sulfonylpiperidine;ethane;methyl N-(3-pyrrolidin-1-ylpropyl)carbamate
CID 142272873
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-phenylpiperidin-2-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate
CID 10196123
[(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-propan-2-ylpiperidin-2-yl]methyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 58850263
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclopropylpiperidin-2-yl]methyl N-(1-benzylpiperidin-4-yl)carbamate
CID 58850357
[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-methylpiperidin-2-yl]methyl 3-(azepan-1-yl)pyrrolidine-1-carboxylate
CID 58850114
[(2R,6S)-6-benzyl-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl 4-cyclohexylpiperazine-1-carboxylate;[(2R,6S)-6-benzyl-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl N-[3-(dimethylamino)propyl]-N-methylcarbamate;[(2R,6S)-6-benzyl-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl N-(3-imidazol-1-ylpropyl)carbamate;[(2R,6S)-6-benzyl-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl N-methyl-N-(1-methylpiperidin-4-yl)carbamate;[(2R,6S)-6-benzyl-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl 4-piperidin-1-ylpiperidine-1-carboxylate;[(2R,6S)-6-benzyl-1-(4-chlorophenyl)sulfonylpiperidin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate
CID 157081095
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 94876787
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-cyclohexylpiperidin-2-yl]methyl N-methyl-N-(1-methylpiperidin-4-yl)carbamate
CID 10128622
ethyl N-[2-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate
CID 56558612
[(2R,6S)-1-(4-chlorophenyl)sulfonyl-6-[3-(trifluoromethyl)phenyl]piperidin-2-yl]methyl 4-propylpiperazine-1-carboxylate
CID 10289931

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(methoxymethyl)piperidin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate?
The IUPAC name of [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(methoxymethyl)piperidin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate (CID 58850150) is [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(methoxymethyl)piperidin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate.
What is the SMILES notation for [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(methoxymethyl)piperidin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate?
The canonical SMILES for [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(methoxymethyl)piperidin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate is COC[C@H]1CCC[C@@H](COC(=O)NCCCN2CCCC2)N1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(methoxymethyl)piperidin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate?
The InChIKey is PEZWUMWFENPRSI-UXHICEINSA-N. The full InChI is InChI=1S/C22H34ClN3O5S/c1-30-16-19-6-4-7-20(26(19)32(28,29)21-10-8-18(23)9-11-21)17-31-22(27)24-12-5-15-25-13-2-3-14-25/h8-11,19-20H,2-7,12-17H2,1H3,(H,24,27)/t19-,20+/m1/s1.
What are the key properties of [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(methoxymethyl)piperidin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate?
[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(methoxymethyl)piperidin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate has a molecular weight of 488.05 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(methoxymethyl)piperidin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate is sourced from PubChem (CID 58850150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).