1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide

C25H31Cl2N3O6S2 — CID 133240639

IUPAC1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide
SMILESO=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C25H31Cl2N3O6S2/c26-23-6-3-7-24(27)22(23)18-37(32,33)30-15-4-5-19(17-30)25(31)28-12-16-36-20-8-10-21(11-9-20)38(34,35)29-13-1-2-14-29/h3,6-11,19H,1-2,4-5,12-18H2,(H,28,31)
InChIKeyHQZNBUWAHFCPNZ-UHFFFAOYSA-N
MW604.58 g/mol
LogP3.51
Rot. Bonds10

About 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide

1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide (PubChem CID 133240639) has the molecular formula C25H31Cl2N3O6S2 and a molecular weight of 604.58 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide
PubChem CID133240639
Molecular FormulaC25H31Cl2N3O6S2
Molecular Weight604.58 g/mol
Exact Mass603.10
IUPAC Name1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide
SMILESO=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C25H31Cl2N3O6S2/c26-23-6-3-7-24(27)22(23)18-37(32,33)30-15-4-5-19(17-30)25(31)28-12-16-36-20-8-10-21(11-9-20)38(34,35)29-13-1-2-14-29/h3,6-11,19H,1-2,4-5,12-18H2,(H,28,31)
InChIKeyHQZNBUWAHFCPNZ-UHFFFAOYSA-N
XLogP3.51
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.58
LogP ≤ 53.51
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-methylsulfonyl-N-[2-(4-piperidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide
CID 133234738
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2,4-dimethylphenoxy)ethyl]piperidine-3-carboxamide
CID 133164371
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(2-propan-2-ylphenoxy)ethyl]piperidine-3-carboxamide
CID 133165247
(3S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 98636720
(3R)-N-[2-(4-methylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 95056916
1-(4-chlorophenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]piperidine-3-carboxamide
CID 55511669
1-(dimethylsulfamoyl)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide
CID 133240658
N-[2-(4-chlorophenoxy)ethyl]-1-[(2,4-dichlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133164305
(3S)-N-[2-(3-chloro-4-methylphenoxy)ethyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 125071394
N-[2-(4-tert-butylphenoxy)ethyl]-1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxamide
CID 133252126
1-(4-bromophenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]piperidine-3-carboxamide
CID 24637927
(3S)-N-[2-(4-tert-butylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125084362

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide?
The IUPAC name of 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide (CID 133240639) is 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide is O=C(NCCOc1ccc(S(=O)(=O)N2CCCC2)cc1)C1CCCN(S(=O)(=O)Cc2c(Cl)cccc2Cl)C1.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide?
The InChIKey is HQZNBUWAHFCPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N3O6S2/c26-23-6-3-7-24(27)22(23)18-37(32,33)30-15-4-5-19(17-30)25(31)28-12-16-36-20-8-10-21(11-9-20)38(34,35)29-13-1-2-14-29/h3,6-11,19H,1-2,4-5,12-18H2,(H,28,31).
What are the key properties of 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide?
1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide has a molecular weight of 604.58 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methylsulfonyl]-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 133240639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).