1-(4-chlorophenyl)sulfonylpiperidine;ethane;methyl N-(3-pyrrolidin-1-ylpropyl)carbamate

C22H38ClN3O4S — CID 142272873

IUPAC1-(4-chlorophenyl)sulfonylpiperidine;ethane;methyl N-(3-pyrrolidin-1-ylpropyl)carbamate
SMILESCC.COC(=O)NCCCN1CCCC1.O=S(=O)(c1ccc(Cl)cc1)N1CCCCC1
InChIInChI=1S/C11H14ClNO2S.C9H18N2O2.C2H6/c12-10-4-6-11(7-5-10)16(14,15)13-8-2-1-3-9-13;1-13-9(12)10-5-4-8-11-6-2-3-7-11;1-2/h4-7H,1-3,8-9H2;2-8H2,1H3,(H,10,12);1-2H3
InChIKeyWLMGEAGUMOEXQT-UHFFFAOYSA-N
MW476.08 g/mol
LogP4.37
Rot. Bonds6

About 1-(4-chlorophenyl)sulfonylpiperidine;ethane;methyl N-(3-pyrrolidin-1-ylpropyl)carbamate

1-(4-chlorophenyl)sulfonylpiperidine;ethane;methyl N-(3-pyrrolidin-1-ylpropyl)carbamate (PubChem CID 142272873) has the molecular formula C22H38ClN3O4S and a molecular weight of 476.08 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonylpiperidine;ethane;methyl N-(3-pyrrolidin-1-ylpropyl)carbamate.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonylpiperidine;ethane;methyl N-(3-pyrrolidin-1-ylpropyl)carbamate
PubChem CID142272873
Molecular FormulaC22H38ClN3O4S
Molecular Weight476.08 g/mol
Exact Mass475.23
IUPAC Name1-(4-chlorophenyl)sulfonylpiperidine;ethane;methyl N-(3-pyrrolidin-1-ylpropyl)carbamate
SMILESCC.COC(=O)NCCCN1CCCC1.O=S(=O)(c1ccc(Cl)cc1)N1CCCCC1
InChIInChI=1S/C11H14ClNO2S.C9H18N2O2.C2H6/c12-10-4-6-11(7-5-10)16(14,15)13-8-2-1-3-9-13;1-13-9(12)10-5-4-8-11-6-2-3-7-11;1-2/h4-7H,1-3,8-9H2;2-8H2,1H3,(H,10,12);1-2H3
InChIKeyWLMGEAGUMOEXQT-UHFFFAOYSA-N
XLogP4.37
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.08
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,6R)-1-(4-chlorophenyl)sulfonyl-6-(methoxymethyl)piperidin-2-yl]methyl N-(3-pyrrolidin-1-ylpropyl)carbamate
CID 58850150
methyl N-(4-piperidin-1-ylbutyl)carbamate
CID 97356284
4-(azepan-1-ylsulfonyl)-N-[2-[(4-chlorobenzoyl)amino]ethyl]benzamide
CID 34991413
2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 50768014
N-[3-(4-chlorophenyl)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 100681854
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 94876787
2-chloro-N-[3-(3-methylpiperidin-1-yl)propyl]-5-piperidin-1-ylsulfonylbenzamide
CID 46387433
N-(3-butoxypropyl)-1-(4-chlorophenyl)sulfonylpiperidine-4-carboxamide
CID 27682716
1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)urea
CID 1011433
5-(azepan-1-ylsulfonyl)-N-butyl-2-chlorobenzamide
CID 28590824
5-(azepan-1-ylsulfonyl)-2-chloro-N-(2-methoxyethyl)benzamide
CID 46387480
N-[2-(4-chlorophenyl)ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 4289503

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonylpiperidine;ethane;methyl N-(3-pyrrolidin-1-ylpropyl)carbamate?
The IUPAC name of 1-(4-chlorophenyl)sulfonylpiperidine;ethane;methyl N-(3-pyrrolidin-1-ylpropyl)carbamate (CID 142272873) is 1-(4-chlorophenyl)sulfonylpiperidine;ethane;methyl N-(3-pyrrolidin-1-ylpropyl)carbamate.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonylpiperidine;ethane;methyl N-(3-pyrrolidin-1-ylpropyl)carbamate?
The canonical SMILES for 1-(4-chlorophenyl)sulfonylpiperidine;ethane;methyl N-(3-pyrrolidin-1-ylpropyl)carbamate is CC.COC(=O)NCCCN1CCCC1.O=S(=O)(c1ccc(Cl)cc1)N1CCCCC1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonylpiperidine;ethane;methyl N-(3-pyrrolidin-1-ylpropyl)carbamate?
The InChIKey is WLMGEAGUMOEXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2S.C9H18N2O2.C2H6/c12-10-4-6-11(7-5-10)16(14,15)13-8-2-1-3-9-13;1-13-9(12)10-5-4-8-11-6-2-3-7-11;1-2/h4-7H,1-3,8-9H2;2-8H2,1H3,(H,10,12);1-2H3.
What are the key properties of 1-(4-chlorophenyl)sulfonylpiperidine;ethane;methyl N-(3-pyrrolidin-1-ylpropyl)carbamate?
1-(4-chlorophenyl)sulfonylpiperidine;ethane;methyl N-(3-pyrrolidin-1-ylpropyl)carbamate has a molecular weight of 476.08 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonylpiperidine;ethane;methyl N-(3-pyrrolidin-1-ylpropyl)carbamate is sourced from PubChem (CID 142272873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).