2-chloro-N-[3-(6-ethylsulfanylpyridazin-3-yl)phenyl]-5-methylsulfanylbenzamide

C20H18ClN3OS2 — CID 53154034

IUPAC2-chloro-N-[3-(6-ethylsulfanylpyridazin-3-yl)phenyl]-5-methylsulfanylbenzamide
SMILESCCSc1ccc(-c2cccc(NC(=O)c3cc(SC)ccc3Cl)c2)nn1
InChIInChI=1S/C20H18ClN3OS2/c1-3-27-19-10-9-18(23-24-19)13-5-4-6-14(11-13)22-20(25)16-12-15(26-2)7-8-17(16)21/h4-12H,3H2,1-2H3,(H,22,25)
InChIKeyZOXZGZPJDJWTJX-UHFFFAOYSA-N
MW415.97 g/mol
LogP5.88
Rot. Bonds6

About 2-chloro-N-[3-(6-ethylsulfanylpyridazin-3-yl)phenyl]-5-methylsulfanylbenzamide

2-chloro-N-[3-(6-ethylsulfanylpyridazin-3-yl)phenyl]-5-methylsulfanylbenzamide (PubChem CID 53154034) has the molecular formula C20H18ClN3OS2 and a molecular weight of 415.97 g/mol. Its IUPAC name is 2-chloro-N-[3-(6-ethylsulfanylpyridazin-3-yl)phenyl]-5-methylsulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-(6-ethylsulfanylpyridazin-3-yl)phenyl]-5-methylsulfanylbenzamide
PubChem CID53154034
Molecular FormulaC20H18ClN3OS2
Molecular Weight415.97 g/mol
Exact Mass415.06
IUPAC Name2-chloro-N-[3-(6-ethylsulfanylpyridazin-3-yl)phenyl]-5-methylsulfanylbenzamide
SMILESCCSc1ccc(-c2cccc(NC(=O)c3cc(SC)ccc3Cl)c2)nn1
InChIInChI=1S/C20H18ClN3OS2/c1-3-27-19-10-9-18(23-24-19)13-5-4-6-14(11-13)22-20(25)16-12-15(26-2)7-8-17(16)21/h4-12H,3H2,1-2H3,(H,22,25)
InChIKeyZOXZGZPJDJWTJX-UHFFFAOYSA-N
XLogP5.88
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.97
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-(3-chlorophenyl)-5-methylsulfanylbenzamide
CID 24638890
N-[3-(6-ethylsulfanylpyridazin-3-yl)phenyl]-3-methoxypropanamide
CID 53154037
N-(3-acetylphenyl)-2-chloro-5-methylsulfanylbenzamide
CID 34829216
N-[3-(6-chloropyridazin-3-yl)phenyl]propanamide
CID 14280296
2,5-dichloro-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 30859274
2,5-dichloro-N-[3-(6-oxo-1H-pyridazin-3-yl)phenyl]benzamide
CID 49035341
2-chloro-N-(3-methylsulfanylphenyl)furan-3-carboxamide
CID 106685166
2-chloro-5-methylsulfanyl-N-propan-2-ylbenzamide
CID 4806698
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-chloro-5-methylsulfanylbenzamide
CID 26523987
N-(3-chlorophenyl)-2-ethylsulfanylbenzamide
CID 4631179
4-amino-2-[(2-chloro-5-methylsulfanylbenzoyl)amino]-4-oxobutanoic acid
CID 43240153
2-amino-3-chloro-N-(3-methylsulfanylphenyl)benzamide
CID 115539942

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(6-ethylsulfanylpyridazin-3-yl)phenyl]-5-methylsulfanylbenzamide?
The IUPAC name of 2-chloro-N-[3-(6-ethylsulfanylpyridazin-3-yl)phenyl]-5-methylsulfanylbenzamide (CID 53154034) is 2-chloro-N-[3-(6-ethylsulfanylpyridazin-3-yl)phenyl]-5-methylsulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-[3-(6-ethylsulfanylpyridazin-3-yl)phenyl]-5-methylsulfanylbenzamide?
The canonical SMILES for 2-chloro-N-[3-(6-ethylsulfanylpyridazin-3-yl)phenyl]-5-methylsulfanylbenzamide is CCSc1ccc(-c2cccc(NC(=O)c3cc(SC)ccc3Cl)c2)nn1.
What is the InChIKey of 2-chloro-N-[3-(6-ethylsulfanylpyridazin-3-yl)phenyl]-5-methylsulfanylbenzamide?
The InChIKey is ZOXZGZPJDJWTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3OS2/c1-3-27-19-10-9-18(23-24-19)13-5-4-6-14(11-13)22-20(25)16-12-15(26-2)7-8-17(16)21/h4-12H,3H2,1-2H3,(H,22,25).
What are the key properties of 2-chloro-N-[3-(6-ethylsulfanylpyridazin-3-yl)phenyl]-5-methylsulfanylbenzamide?
2-chloro-N-[3-(6-ethylsulfanylpyridazin-3-yl)phenyl]-5-methylsulfanylbenzamide has a molecular weight of 415.97 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(6-ethylsulfanylpyridazin-3-yl)phenyl]-5-methylsulfanylbenzamide is sourced from PubChem (CID 53154034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).