4-chloro-2,5-dimethyl-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide

C19H16ClN5O2S — CID 121037148

IUPAC4-chloro-2,5-dimethyl-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(-c3ccc4nncn4n3)cc2)c(C)cc1Cl
InChIInChI=1S/C19H16ClN5O2S/c1-12-10-18(13(2)9-16(12)20)28(26,27)24-15-5-3-14(4-6-15)17-7-8-19-22-21-11-25(19)23-17/h3-11,24H,1-2H3
InChIKeyKPWXAOLVFBEKBZ-UHFFFAOYSA-N
MW413.89 g/mol
LogP3.86
Rot. Bonds4

About 4-chloro-2,5-dimethyl-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide

4-chloro-2,5-dimethyl-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide (PubChem CID 121037148) has the molecular formula C19H16ClN5O2S and a molecular weight of 413.89 g/mol. Its IUPAC name is 4-chloro-2,5-dimethyl-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2,5-dimethyl-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
PubChem CID121037148
Molecular FormulaC19H16ClN5O2S
Molecular Weight413.89 g/mol
Exact Mass413.07
IUPAC Name4-chloro-2,5-dimethyl-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(-c3ccc4nncn4n3)cc2)c(C)cc1Cl
InChIInChI=1S/C19H16ClN5O2S/c1-12-10-18(13(2)9-16(12)20)28(26,27)24-15-5-3-14(4-6-15)17-7-8-19-22-21-11-25(19)23-17/h3-11,24H,1-2H3
InChIKeyKPWXAOLVFBEKBZ-UHFFFAOYSA-N
XLogP3.86
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.89
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dimethyl-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 7524117
2,4-difluoro-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 7524163
4-bromo-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 16873498
4-propyl-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 121037173
5-chloro-2-methyl-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 121037206
2,4,5-trimethyl-N-[4-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 16873699
2-chloro-N-[4-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 7524185
4-chloro-N-[4-(diethylamino)phenyl]-2,5-dimethylbenzenesulfonamide
CID 3810600
4-chloro-N-[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-2,5-dimethylbenzenesulfonamide
CID 22205140
2,4,5-trimethyl-N-[4-(3-pyridin-3-yl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 16873659
2-methoxy-N-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide
CID 121037099
4-chloro-2,5-dimethyl-N-(4-nitrophenyl)benzenesulfonamide
CID 22774128

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,5-dimethyl-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-2,5-dimethyl-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide (CID 121037148) is 4-chloro-2,5-dimethyl-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-2,5-dimethyl-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-2,5-dimethyl-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ccc(-c3ccc4nncn4n3)cc2)c(C)cc1Cl.
What is the InChIKey of 4-chloro-2,5-dimethyl-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
The InChIKey is KPWXAOLVFBEKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O2S/c1-12-10-18(13(2)9-16(12)20)28(26,27)24-15-5-3-14(4-6-15)17-7-8-19-22-21-11-25(19)23-17/h3-11,24H,1-2H3.
What are the key properties of 4-chloro-2,5-dimethyl-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide?
4-chloro-2,5-dimethyl-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide has a molecular weight of 413.89 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,5-dimethyl-N-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 121037148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).