1-[(2,6-dichlorophenyl)methyl]-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-N,N-diethylindazol-3-amine

C23H26Cl2N4O2S — CID 59648243

IUPAC1-[(2,6-dichlorophenyl)methyl]-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-N,N-diethylindazol-3-amine
SMILESCCN(CC)c1nn(Cc2c(Cl)cccc2Cl)c2ccc(S(=O)(=O)N3CC=CCC3)cc12
InChIInChI=1S/C23H26Cl2N4O2S/c1-3-27(4-2)23-18-15-17(32(30,31)28-13-6-5-7-14-28)11-12-22(18)29(26-23)16-19-20(24)9-8-10-21(19)25/h5-6,8-12,15H,3-4,7,13-14,16H2,1-2H3
InChIKeyVDZMZCYAAGCUPL-UHFFFAOYSA-N
MW493.46 g/mol
LogP5.19
Rot. Bonds7

About 1-[(2,6-dichlorophenyl)methyl]-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-N,N-diethylindazol-3-amine

1-[(2,6-dichlorophenyl)methyl]-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-N,N-diethylindazol-3-amine (PubChem CID 59648243) has the molecular formula C23H26Cl2N4O2S and a molecular weight of 493.46 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-N,N-diethylindazol-3-amine.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methyl]-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-N,N-diethylindazol-3-amine
PubChem CID59648243
Molecular FormulaC23H26Cl2N4O2S
Molecular Weight493.46 g/mol
Exact Mass492.12
IUPAC Name1-[(2,6-dichlorophenyl)methyl]-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-N,N-diethylindazol-3-amine
SMILESCCN(CC)c1nn(Cc2c(Cl)cccc2Cl)c2ccc(S(=O)(=O)N3CC=CCC3)cc12
InChIInChI=1S/C23H26Cl2N4O2S/c1-3-27(4-2)23-18-15-17(32(30,31)28-13-6-5-7-14-28)11-12-22(18)29(26-23)16-19-20(24)9-8-10-21(19)25/h5-6,8-12,15H,3-4,7,13-14,16H2,1-2H3
InChIKeyVDZMZCYAAGCUPL-UHFFFAOYSA-N
XLogP5.19
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.46
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-N,N-diethylindazol-3-amine?
The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-N,N-diethylindazol-3-amine (CID 59648243) is 1-[(2,6-dichlorophenyl)methyl]-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-N,N-diethylindazol-3-amine.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-N,N-diethylindazol-3-amine?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-N,N-diethylindazol-3-amine is CCN(CC)c1nn(Cc2c(Cl)cccc2Cl)c2ccc(S(=O)(=O)N3CC=CCC3)cc12.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-N,N-diethylindazol-3-amine?
The InChIKey is VDZMZCYAAGCUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N4O2S/c1-3-27(4-2)23-18-15-17(32(30,31)28-13-6-5-7-14-28)11-12-22(18)29(26-23)16-19-20(24)9-8-10-21(19)25/h5-6,8-12,15H,3-4,7,13-14,16H2,1-2H3.
What are the key properties of 1-[(2,6-dichlorophenyl)methyl]-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-N,N-diethylindazol-3-amine?
1-[(2,6-dichlorophenyl)methyl]-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-N,N-diethylindazol-3-amine has a molecular weight of 493.46 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methyl]-5-(3,6-dihydro-2H-pyridin-1-ylsulfonyl)-N,N-diethylindazol-3-amine is sourced from PubChem (CID 59648243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).