1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide

C25H31ClFN3O6S2 — CID 43908095

IUPAC1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
SMILESCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C25H31ClFN3O6S2/c1-36-23-9-8-19(16-24(23)38(34,35)30-12-3-2-4-13-30)28-25(31)18-10-14-29(15-11-18)37(32,33)17-20-21(26)6-5-7-22(20)27/h5-9,16,18H,2-4,10-15,17H2,1H3,(H,28,31)
InChIKeyBDAWGNOZPLYUMV-UHFFFAOYSA-N
MW588.12 g/mol
LogP3.84
Rot. Bonds8

About 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide

1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide (PubChem CID 43908095) has the molecular formula C25H31ClFN3O6S2 and a molecular weight of 588.12 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
PubChem CID43908095
Molecular FormulaC25H31ClFN3O6S2
Molecular Weight588.12 g/mol
Exact Mass587.13
IUPAC Name1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
SMILESCOc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C25H31ClFN3O6S2/c1-36-23-9-8-19(16-24(23)38(34,35)30-12-3-2-4-13-30)28-25(31)18-10-14-29(15-11-18)37(32,33)17-20-21(26)6-5-7-22(20)27/h5-9,16,18H,2-4,10-15,17H2,1H3,(H,28,31)
InChIKeyBDAWGNOZPLYUMV-UHFFFAOYSA-N
XLogP3.84
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.12
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)piperidine-4-carboxamide
CID 99940211
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(3-chloro-4-methylphenyl)piperidine-4-carboxamide
CID 92642670
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(3-chlorophenyl)piperidine-4-carboxamide
CID 92642656
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)piperidine-4-carboxamide
CID 43910041
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 99959178
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)piperidine-4-carboxamide
CID 43909270
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 38010763
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-[1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 46778266
2,6-difluoro-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7742152
1-(5-chloro-2-methoxyphenyl)sulfonyl-N-phenylpiperidine-4-carboxamide
CID 2990214
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(2-chlorophenyl)piperidine-4-carboxamide
CID 92642655
1-[(2-chloro-6-fluorophenyl)methyl]-N-(3-chloro-4-methoxyphenyl)piperidine-4-carboxamide
CID 45013321

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide (CID 43908095) is 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide is COc1ccc(NC(=O)C2CCN(S(=O)(=O)Cc3c(F)cccc3Cl)CC2)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide?
The InChIKey is BDAWGNOZPLYUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClFN3O6S2/c1-36-23-9-8-19(16-24(23)38(34,35)30-12-3-2-4-13-30)28-25(31)18-10-14-29(15-11-18)37(32,33)17-20-21(26)6-5-7-22(20)27/h5-9,16,18H,2-4,10-15,17H2,1H3,(H,28,31).
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide?
1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide has a molecular weight of 588.12 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methylsulfonyl]-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 43908095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).