N-(3-chloropropyl)-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide

C16H21Cl3N2O3S — CID 11487166

IUPACN-(3-chloropropyl)-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N(CCCCl)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H21Cl3N2O3S/c1-25(23,24)20-9-5-12(6-10-20)16(22)21(8-2-7-17)13-3-4-14(18)15(19)11-13/h3-4,11-12H,2,5-10H2,1H3
InChIKeyOEFTUORLRMWQFU-UHFFFAOYSA-N
MW427.78 g/mol
LogP3.63
Rot. Bonds6

About N-(3-chloropropyl)-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide

N-(3-chloropropyl)-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 11487166) has the molecular formula C16H21Cl3N2O3S and a molecular weight of 427.78 g/mol. Its IUPAC name is N-(3-chloropropyl)-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID11487166
Molecular FormulaC16H21Cl3N2O3S
Molecular Weight427.78 g/mol
Exact Mass426.03
IUPAC NameN-(3-chloropropyl)-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCS(=O)(=O)N1CCC(C(=O)N(CCCCl)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C16H21Cl3N2O3S/c1-25(23,24)20-9-5-12(6-10-20)16(22)21(8-2-7-17)13-3-4-14(18)15(19)11-13/h3-4,11-12H,2,5-10H2,1H3
InChIKeyOEFTUORLRMWQFU-UHFFFAOYSA-N
XLogP3.63
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.78
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide
CID 18538908
N-(3,4-dichlorophenyl)-1-methylsulfonyl-N-[3-[4-(1,3-thiazol-2-ylsulfanyl)piperidin-1-yl]propyl]piperidine-4-carboxamide
CID 18539024
N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 11578088
N-[3-[4-(4-cyanoanilino)piperidin-1-yl]propyl]-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 18538813
N-(3-chloro-4-propan-2-ylphenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 18538553
1-acetyl-N-[3-(4-aminopiperidin-1-yl)propyl]-N-(3,4-dichlorophenyl)piperidine-4-carboxamide;dihydrochloride
CID 139898814
1-acetyl-N-(3-chloropropyl)-N-phenylpiperidine-4-carboxamide
CID 141232304
N-ethyl-1-methylsulfonyl-N-phenylpiperidine-4-carboxamide
CID 51320930
1-benzylsulfonyl-N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 18538479
N-(3,4-dichlorophenyl)-N-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]-1-(3-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 18539023
2-chloro-1-(1-methylsulfonylpiperidin-4-yl)ethanone
CID 82044409
N-[(1R)-1-(3,4-dichlorophenyl)ethyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 30207052

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(3-chloropropyl)-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide (CID 11487166) is N-(3-chloropropyl)-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(3-chloropropyl)-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(3-chloropropyl)-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide is CS(=O)(=O)N1CCC(C(=O)N(CCCCl)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of N-(3-chloropropyl)-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is OEFTUORLRMWQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Cl3N2O3S/c1-25(23,24)20-9-5-12(6-10-20)16(22)21(8-2-7-17)13-3-4-14(18)15(19)11-13/h3-4,11-12H,2,5-10H2,1H3.
What are the key properties of N-(3-chloropropyl)-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide?
N-(3-chloropropyl)-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 427.78 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-N-(3,4-dichlorophenyl)-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 11487166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).