N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-ethenylsulfonylpiperazin-1-yl)pyridazine-3-carboxamide

C24H27ClN6O4S — CID 171714051

IUPACN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-ethenylsulfonylpiperazin-1-yl)pyridazine-3-carboxamide
SMILESC=CS(=O)(=O)N1CCN(c2ccc(C(=O)NC3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)nn2)CC1
InChIInChI=1S/C24H27ClN6O4S/c1-2-36(33,34)31-13-11-30(12-14-31)23-10-9-22(28-29-23)24(32)27-18-4-7-19(8-5-18)35-20-6-3-17(16-26)21(25)15-20/h2-3,6,9-10,15,18-19H,1,4-5,7-8,11-14H2,(H,27,32)
InChIKeyCQTUQCNGOOHWFV-UHFFFAOYSA-N
MW531.04 g/mol
LogP2.72
Rot. Bonds7

About N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-ethenylsulfonylpiperazin-1-yl)pyridazine-3-carboxamide

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-ethenylsulfonylpiperazin-1-yl)pyridazine-3-carboxamide (PubChem CID 171714051) has the molecular formula C24H27ClN6O4S and a molecular weight of 531.04 g/mol. Its IUPAC name is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-ethenylsulfonylpiperazin-1-yl)pyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-ethenylsulfonylpiperazin-1-yl)pyridazine-3-carboxamide
PubChem CID171714051
Molecular FormulaC24H27ClN6O4S
Molecular Weight531.04 g/mol
Exact Mass530.15
IUPAC NameN-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-ethenylsulfonylpiperazin-1-yl)pyridazine-3-carboxamide
SMILESC=CS(=O)(=O)N1CCN(c2ccc(C(=O)NC3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)nn2)CC1
InChIInChI=1S/C24H27ClN6O4S/c1-2-36(33,34)31-13-11-30(12-14-31)23-10-9-22(28-29-23)24(32)27-18-4-7-19(8-5-18)35-20-6-3-17(16-26)21(25)15-20/h2-3,6,9-10,15,18-19H,1,4-5,7-8,11-14H2,(H,27,32)
InChIKeyCQTUQCNGOOHWFV-UHFFFAOYSA-N
XLogP2.72
TPSA128.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.04
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-oxopiperidin-1-yl)pyridazine-3-carboxamide
CID 155212141
2-[4-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperazin-1-yl]acetic acid
CID 169195103
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-piperidin-4-ylpiperidin-1-yl)pyridazine-3-carboxamide
CID 176985742
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(2S)-2-formylmorpholin-4-yl]pyridazine-3-carboxamide
CID 169195094
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(3-oxocyclohexyl)oxypiperidin-1-yl]pyridazine-3-carboxamide
CID 176985603
tert-butyl 4-[[1-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]piperidin-4-yl]amino]piperidine-1-carboxylate
CID 155218820
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)-3,3-dimethylpiperidin-1-yl]pyridazine-3-carboxamide
CID 176985852
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(9-hydroxy-2-azaspiro[5.5]undecan-2-yl)pyridazine-3-carboxamide
CID 176986460
tert-butyl 7-[6-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyridazin-3-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162786072
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[(2S)-2-methylpiperazin-1-yl]pyridazine-3-carboxamide
CID 155218945
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-propan-2-ylpyridazine-3-carboxamide
CID 134414170
1-[6-[[(1R,2R,5R)-5-(3-chloro-4-cyanophenoxy)-2-methylcycloheptyl]carbamoyl]pyridazin-3-yl]piperidine-4-carboxylic acid
CID 174152533

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-ethenylsulfonylpiperazin-1-yl)pyridazine-3-carboxamide?
The IUPAC name of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-ethenylsulfonylpiperazin-1-yl)pyridazine-3-carboxamide (CID 171714051) is N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-ethenylsulfonylpiperazin-1-yl)pyridazine-3-carboxamide.
What is the SMILES notation for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-ethenylsulfonylpiperazin-1-yl)pyridazine-3-carboxamide?
The canonical SMILES for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-ethenylsulfonylpiperazin-1-yl)pyridazine-3-carboxamide is C=CS(=O)(=O)N1CCN(c2ccc(C(=O)NC3CCC(Oc4ccc(C#N)c(Cl)c4)CC3)nn2)CC1.
What is the InChIKey of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-ethenylsulfonylpiperazin-1-yl)pyridazine-3-carboxamide?
The InChIKey is CQTUQCNGOOHWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN6O4S/c1-2-36(33,34)31-13-11-30(12-14-31)23-10-9-22(28-29-23)24(32)27-18-4-7-19(8-5-18)35-20-6-3-17(16-26)21(25)15-20/h2-3,6,9-10,15,18-19H,1,4-5,7-8,11-14H2,(H,27,32).
What are the key properties of N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-ethenylsulfonylpiperazin-1-yl)pyridazine-3-carboxamide?
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-ethenylsulfonylpiperazin-1-yl)pyridazine-3-carboxamide has a molecular weight of 531.04 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-(4-ethenylsulfonylpiperazin-1-yl)pyridazine-3-carboxamide is sourced from PubChem (CID 171714051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).