4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide

C20H23Cl2N3O3S — CID 60540247

IUPAC4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide
SMILESCC1(C)C2CCC1(C)C(NS(=O)(=O)c1ccc(-n3ncc(Cl)c(Cl)c3=O)cc1)C2
InChIInChI=1S/C20H23Cl2N3O3S/c1-19(2)12-8-9-20(19,3)16(10-12)24-29(27,28)14-6-4-13(5-7-14)25-18(26)17(22)15(21)11-23-25/h4-7,11-12,16,24H,8-10H2,1-3H3
InChIKeyGSQPTDZILQMFGC-UHFFFAOYSA-N
MW456.40 g/mol
LogP4.03
Rot. Bonds4

About 4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide

4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide (PubChem CID 60540247) has the molecular formula C20H23Cl2N3O3S and a molecular weight of 456.40 g/mol. Its IUPAC name is 4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide
PubChem CID60540247
Molecular FormulaC20H23Cl2N3O3S
Molecular Weight456.40 g/mol
Exact Mass455.08
IUPAC Name4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide
SMILESCC1(C)C2CCC1(C)C(NS(=O)(=O)c1ccc(-n3ncc(Cl)c(Cl)c3=O)cc1)C2
InChIInChI=1S/C20H23Cl2N3O3S/c1-19(2)12-8-9-20(19,3)16(10-12)24-29(27,28)14-6-4-13(5-7-14)25-18(26)17(22)15(21)11-23-25/h4-7,11-12,16,24H,8-10H2,1-3H3
InChIKeyGSQPTDZILQMFGC-UHFFFAOYSA-N
XLogP4.03
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(3-ethylphenyl)benzenesulfonamide
CID 31694924
4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-[3-(trifluoromethyl)cyclohexyl]benzenesulfonamide
CID 55560052
N-[4-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)sulfamoyl]phenyl]acetamide
CID 2817591
4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(2-ethylphenyl)benzenesulfonamide
CID 25471465
N-[4-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfamoyl]phenyl]acetamide
CID 6976362
N-[4-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfamoyl]phenyl]acetamide
CID 7200792
N-[4-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfamoyl]phenyl]acetamide
CID 23308718
N-[4-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfamoyl]phenyl]acetamide
CID 23310309
4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(2-ethyl-6-methylphenyl)benzenesulfonamide
CID 24662089
N-(4-butylphenyl)-4-(4,5-dichloro-6-oxopyridazin-1-yl)benzenesulfonamide
CID 24662133
N-(4-butan-2-ylphenyl)-4-(4,5-dichloro-6-oxopyridazin-1-yl)benzenesulfonamide
CID 24662193
N-[4-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfamoyl]phenyl]acetamide
CID 25424970

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide?
The IUPAC name of 4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide (CID 60540247) is 4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide.
What is the SMILES notation for 4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide?
The canonical SMILES for 4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide is CC1(C)C2CCC1(C)C(NS(=O)(=O)c1ccc(-n3ncc(Cl)c(Cl)c3=O)cc1)C2.
What is the InChIKey of 4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide?
The InChIKey is GSQPTDZILQMFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O3S/c1-19(2)12-8-9-20(19,3)16(10-12)24-29(27,28)14-6-4-13(5-7-14)25-18(26)17(22)15(21)11-23-25/h4-7,11-12,16,24H,8-10H2,1-3H3.
What are the key properties of 4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide?
4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide has a molecular weight of 456.40 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-dichloro-6-oxopyridazin-1-yl)-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)benzenesulfonamide is sourced from PubChem (CID 60540247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).