N-[(2-chloro-4-fluorophenyl)methyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide

C20H29ClFN3O3S — CID 4293809

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide
SMILESCC1CC(C)CN(S(=O)(=O)N2CCC(C(=O)NCc3ccc(F)cc3Cl)CC2)C1
InChIInChI=1S/C20H29ClFN3O3S/c1-14-9-15(2)13-25(12-14)29(27,28)24-7-5-16(6-8-24)20(26)23-11-17-3-4-18(22)10-19(17)21/h3-4,10,14-16H,5-9,11-13H2,1-2H3,(H,23,26)
InChIKeyXVBXJTAGTYCCRB-UHFFFAOYSA-N
MW445.99 g/mol
LogP3.03
Rot. Bonds5

About N-[(2-chloro-4-fluorophenyl)methyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide

N-[(2-chloro-4-fluorophenyl)methyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide (PubChem CID 4293809) has the molecular formula C20H29ClFN3O3S and a molecular weight of 445.99 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide
PubChem CID4293809
Molecular FormulaC20H29ClFN3O3S
Molecular Weight445.99 g/mol
Exact Mass445.16
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide
SMILESCC1CC(C)CN(S(=O)(=O)N2CCC(C(=O)NCc3ccc(F)cc3Cl)CC2)C1
InChIInChI=1S/C20H29ClFN3O3S/c1-14-9-15(2)13-25(12-14)29(27,28)24-7-5-16(6-8-24)20(26)23-11-17-3-4-18(22)10-19(17)21/h3-4,10,14-16H,5-9,11-13H2,1-2H3,(H,23,26)
InChIKeyXVBXJTAGTYCCRB-UHFFFAOYSA-N
XLogP3.03
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.99
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chlorobenzyl)-1-(methylsulfonyl)piperidine-4-carboxamide
CID 755616
N-(2,4-dichlorobenzyl)-1-(2-fluorophenylsulfonyl)piperidine-4-carboxamide
CID 27646915
N-(2-chloro-6-fluorobenzyl)-1-(mesitylsulfonyl)piperidine-4-carboxamide
CID 44591963
1-(4-chlorobenzyl)-N-(propan-2-yl)piperidine-4-carboxamide
CID 762829
N-[(2-chlorophenyl)methyl]-1-(4-methylphenyl)sulfonyl-4-piperidinecarboxamide
CID 1077699
N-(2-chlorobenzyl)-1-((4-fluorophenyl)sulfonyl)piperidine-4-carboxamide
CID 1209529
N-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 1327917
1-(4-Chloro-benzenesulfonyl)-piperidine-4-carboxylic acid 4-fluoro-benzylamide
CID 2668514
N-(2-chlorobenzyl)-1-(propylsulfonyl)piperidine-4-carboxamide
CID 3236552
N-(2-chlorobenzyl)-1-(1,4-dioxa-8-azaspiro[4.5]dec-8-ylsulfonyl)piperidine-4-carboxamide
CID 3240083
1-[(diethylamino)sulfonyl]-N-(4-fluorobenzyl)piperidine-4-carboxamide
CID 3240785
N~4~-(2-chloro-4-fluorobenzyl)-N~1~,N~1~-dimethylpiperidine-1,4-dicarboxamide
CID 3242928

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide (CID 4293809) is N-[(2-chloro-4-fluorophenyl)methyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide is CC1CC(C)CN(S(=O)(=O)N2CCC(C(=O)NCc3ccc(F)cc3Cl)CC2)C1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide?
The InChIKey is XVBXJTAGTYCCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClFN3O3S/c1-14-9-15(2)13-25(12-14)29(27,28)24-7-5-16(6-8-24)20(26)23-11-17-3-4-18(22)10-19(17)21/h3-4,10,14-16H,5-9,11-13H2,1-2H3,(H,23,26).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide?
N-[(2-chloro-4-fluorophenyl)methyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide has a molecular weight of 445.99 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-1-(3,5-dimethylpiperidin-1-yl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 4293809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).