1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide

C23H35Cl2N3O3S — CID 28567688

IUPAC1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESC[C@@H]1C[C@@H](C)CN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)C1
InChIInChI=1S/C23H35Cl2N3O3S/c1-17-12-18(2)15-27(14-17)9-3-8-26-23(29)20-6-10-28(11-7-20)32(30,31)16-19-4-5-21(24)22(25)13-19/h4-5,13,17-18,20H,3,6-12,14-16H2,1-2H3,(H,26,29)/t17-,18-/m1/s1
InChIKeyMPIURHJKJGMHQV-QZTJIDSGSA-N
MW504.52 g/mol
LogP4.02
Rot. Bonds8

About 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide

1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 28567688) has the molecular formula C23H35Cl2N3O3S and a molecular weight of 504.52 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
PubChem CID28567688
Molecular FormulaC23H35Cl2N3O3S
Molecular Weight504.52 g/mol
Exact Mass503.18
IUPAC Name1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESC[C@@H]1C[C@@H](C)CN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)C1
InChIInChI=1S/C23H35Cl2N3O3S/c1-17-12-18(2)15-27(14-17)9-3-8-26-23(29)20-6-10-28(11-7-20)32(30,31)16-19-4-5-21(24)22(25)13-19/h4-5,13,17-18,20H,3,6-12,14-16H2,1-2H3,(H,26,29)/t17-,18-/m1/s1
InChIKeyMPIURHJKJGMHQV-QZTJIDSGSA-N
XLogP4.02
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromophenyl)methylsulfonyl]-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 43876468
N-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propyl]-1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxamide
CID 99949522
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-(3-methylphenyl)propyl]piperidine-4-carboxamide
CID 92680331
1-[(4-bromophenyl)methylsulfonyl]-N-[3-(4-methylpiperidin-1-yl)propyl]piperidine-4-carboxamide
CID 92682266
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-(4-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 55781972
1-[(2-chlorophenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide
CID 28574520
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2-phenylpropyl)piperidine-4-carboxamide
CID 133164298
[1-[(3,4-dichlorophenyl)methylsulfonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 46778189
1-benzylsulfonyl-N-[4-(4-methylpiperazin-1-yl)butyl]piperidine-4-carboxamide
CID 55691039
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-piperidin-1-ylsulfonylpiperidine-4-carboxamide
CID 3236692
N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 28564477
1-[(3-methylphenyl)methylsulfonyl]-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-4-carboxamide
CID 99952977

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide (CID 28567688) is 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide is C[C@@H]1C[C@@H](C)CN(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccc(Cl)c(Cl)c3)CC2)C1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is MPIURHJKJGMHQV-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H35Cl2N3O3S/c1-17-12-18(2)15-27(14-17)9-3-8-26-23(29)20-6-10-28(11-7-20)32(30,31)16-19-4-5-21(24)22(25)13-19/h4-5,13,17-18,20H,3,6-12,14-16H2,1-2H3,(H,26,29)/t17-,18-/m1/s1.
What are the key properties of 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 504.52 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methylsulfonyl]-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 28567688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).