N-[[4-[[[6-(3,5-dichlorophenyl)pyridazin-3-yl]amino]methyl]cyclohexyl]methyl]ethanesulfonamide

C20H26Cl2N4O2S — CID 163859817

IUPACN-[[4-[[[6-(3,5-dichlorophenyl)pyridazin-3-yl]amino]methyl]cyclohexyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCC1CCC(CNc2ccc(-c3cc(Cl)cc(Cl)c3)nn2)CC1
InChIInChI=1S/C20H26Cl2N4O2S/c1-2-29(27,28)24-13-15-5-3-14(4-6-15)12-23-20-8-7-19(25-26-20)16-9-17(21)11-18(22)10-16/h7-11,14-15,24H,2-6,12-13H2,1H3,(H,23,26)
InChIKeyPBMQIVAPCWJOSB-UHFFFAOYSA-N
MW457.43 g/mol
LogP4.61
Rot. Bonds8

About N-[[4-[[[6-(3,5-dichlorophenyl)pyridazin-3-yl]amino]methyl]cyclohexyl]methyl]ethanesulfonamide

N-[[4-[[[6-(3,5-dichlorophenyl)pyridazin-3-yl]amino]methyl]cyclohexyl]methyl]ethanesulfonamide (PubChem CID 163859817) has the molecular formula C20H26Cl2N4O2S and a molecular weight of 457.43 g/mol. Its IUPAC name is N-[[4-[[[6-(3,5-dichlorophenyl)pyridazin-3-yl]amino]methyl]cyclohexyl]methyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[[4-[[[6-(3,5-dichlorophenyl)pyridazin-3-yl]amino]methyl]cyclohexyl]methyl]ethanesulfonamide
PubChem CID163859817
Molecular FormulaC20H26Cl2N4O2S
Molecular Weight457.43 g/mol
Exact Mass456.12
IUPAC NameN-[[4-[[[6-(3,5-dichlorophenyl)pyridazin-3-yl]amino]methyl]cyclohexyl]methyl]ethanesulfonamide
SMILESCCS(=O)(=O)NCC1CCC(CNc2ccc(-c3cc(Cl)cc(Cl)c3)nn2)CC1
InChIInChI=1S/C20H26Cl2N4O2S/c1-2-29(27,28)24-13-15-5-3-14(4-6-15)12-23-20-8-7-19(25-26-20)16-9-17(21)11-18(22)10-16/h7-11,14-15,24H,2-6,12-13H2,1H3,(H,23,26)
InChIKeyPBMQIVAPCWJOSB-UHFFFAOYSA-N
XLogP4.61
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[[6-(3,5-dichlorophenyl)pyridazin-3-yl]amino]methyl]cyclohexyl]methyl]ethanesulfonamide?
The IUPAC name of N-[[4-[[[6-(3,5-dichlorophenyl)pyridazin-3-yl]amino]methyl]cyclohexyl]methyl]ethanesulfonamide (CID 163859817) is N-[[4-[[[6-(3,5-dichlorophenyl)pyridazin-3-yl]amino]methyl]cyclohexyl]methyl]ethanesulfonamide.
What is the SMILES notation for N-[[4-[[[6-(3,5-dichlorophenyl)pyridazin-3-yl]amino]methyl]cyclohexyl]methyl]ethanesulfonamide?
The canonical SMILES for N-[[4-[[[6-(3,5-dichlorophenyl)pyridazin-3-yl]amino]methyl]cyclohexyl]methyl]ethanesulfonamide is CCS(=O)(=O)NCC1CCC(CNc2ccc(-c3cc(Cl)cc(Cl)c3)nn2)CC1.
What is the InChIKey of N-[[4-[[[6-(3,5-dichlorophenyl)pyridazin-3-yl]amino]methyl]cyclohexyl]methyl]ethanesulfonamide?
The InChIKey is PBMQIVAPCWJOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Cl2N4O2S/c1-2-29(27,28)24-13-15-5-3-14(4-6-15)12-23-20-8-7-19(25-26-20)16-9-17(21)11-18(22)10-16/h7-11,14-15,24H,2-6,12-13H2,1H3,(H,23,26).
What are the key properties of N-[[4-[[[6-(3,5-dichlorophenyl)pyridazin-3-yl]amino]methyl]cyclohexyl]methyl]ethanesulfonamide?
N-[[4-[[[6-(3,5-dichlorophenyl)pyridazin-3-yl]amino]methyl]cyclohexyl]methyl]ethanesulfonamide has a molecular weight of 457.43 g/mol, XLogP of 4.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[[6-(3,5-dichlorophenyl)pyridazin-3-yl]amino]methyl]cyclohexyl]methyl]ethanesulfonamide is sourced from PubChem (CID 163859817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).