(4-chloro-3-methylsulfonylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone

C18H21ClN4O3S — CID 86941349

IUPAC(4-chloro-3-methylsulfonylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(N2CCCN(C(=O)c3ccc(Cl)c(S(C)(=O)=O)c3)CC2)nn1
InChIInChI=1S/C18H21ClN4O3S/c1-13-4-7-17(21-20-13)22-8-3-9-23(11-10-22)18(24)14-5-6-15(19)16(12-14)27(2,25)26/h4-7,12H,3,8-11H2,1-2H3
InChIKeyRPJZLYAOXPFVSY-UHFFFAOYSA-N
MW408.91 g/mol
LogP2.19
Rot. Bonds3

About (4-chloro-3-methylsulfonylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone

(4-chloro-3-methylsulfonylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 86941349) has the molecular formula C18H21ClN4O3S and a molecular weight of 408.91 g/mol. Its IUPAC name is (4-chloro-3-methylsulfonylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-methylsulfonylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone
PubChem CID86941349
Molecular FormulaC18H21ClN4O3S
Molecular Weight408.91 g/mol
Exact Mass408.10
IUPAC Name(4-chloro-3-methylsulfonylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(N2CCCN(C(=O)c3ccc(Cl)c(S(C)(=O)=O)c3)CC2)nn1
InChIInChI=1S/C18H21ClN4O3S/c1-13-4-7-17(21-20-13)22-8-3-9-23(11-10-22)18(24)14-5-6-15(19)16(12-14)27(2,25)26/h4-7,12H,3,8-11H2,1-2H3
InChIKeyRPJZLYAOXPFVSY-UHFFFAOYSA-N
XLogP2.19
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-naphthalen-2-ylmethanone
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(4-chloro-3-methylsulfonylphenyl)-(4-methylpiperidin-1-yl)methanone
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[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]-(5,6,7,8-tetrahydroquinolin-3-yl)methanone
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[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
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1-(4-chloro-3-methylsulfonylbenzoyl)piperidine-4-carboxamide
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[4-(dimethylamino)phenyl]-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methanone
CID 110744372
(3,4-dichlorophenyl)-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 20867062
(5-chlorothiophen-2-yl)-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]methanone
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[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylsulfonylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-chloro-3-methylsulfonylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone (CID 86941349) is (4-chloro-3-methylsulfonylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-methylsulfonylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-chloro-3-methylsulfonylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone is Cc1ccc(N2CCCN(C(=O)c3ccc(Cl)c(S(C)(=O)=O)c3)CC2)nn1.
What is the InChIKey of (4-chloro-3-methylsulfonylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is RPJZLYAOXPFVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3S/c1-13-4-7-17(21-20-13)22-8-3-9-23(11-10-22)18(24)14-5-6-15(19)16(12-14)27(2,25)26/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of (4-chloro-3-methylsulfonylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone?
(4-chloro-3-methylsulfonylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 408.91 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylsulfonylphenyl)-[4-(6-methylpyridazin-3-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 86941349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).