1-(2-chloro-6-methylphenyl)sulfonyl-1,4-diazepan-5-one

C12H15ClN2O3S — CID 154738616

IUPAC1-(2-chloro-6-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCNC(=O)CC1
InChIInChI=1S/C12H15ClN2O3S/c1-9-3-2-4-10(13)12(9)19(17,18)15-7-5-11(16)14-6-8-15/h2-4H,5-8H2,1H3,(H,14,16)
InChIKeyADUIHOYRKUQZMN-UHFFFAOYSA-N
MW302.78 g/mol
LogP1.16
Rot. Bonds2

About 1-(2-chloro-6-methylphenyl)sulfonyl-1,4-diazepan-5-one

1-(2-chloro-6-methylphenyl)sulfonyl-1,4-diazepan-5-one (PubChem CID 154738616) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 1-(2-chloro-6-methylphenyl)sulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-chloro-6-methylphenyl)sulfonyl-1,4-diazepan-5-one
PubChem CID154738616
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name1-(2-chloro-6-methylphenyl)sulfonyl-1,4-diazepan-5-one
SMILESCc1cccc(Cl)c1S(=O)(=O)N1CCNC(=O)CC1
InChIInChI=1S/C12H15ClN2O3S/c1-9-3-2-4-10(13)12(9)19(17,18)15-7-5-11(16)14-6-8-15/h2-4H,5-8H2,1H3,(H,14,16)
InChIKeyADUIHOYRKUQZMN-UHFFFAOYSA-N
XLogP1.16
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The IUPAC name of 1-(2-chloro-6-methylphenyl)sulfonyl-1,4-diazepan-5-one (CID 154738616) is 1-(2-chloro-6-methylphenyl)sulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-chloro-6-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-chloro-6-methylphenyl)sulfonyl-1,4-diazepan-5-one is Cc1cccc(Cl)c1S(=O)(=O)N1CCNC(=O)CC1.
What is the InChIKey of 1-(2-chloro-6-methylphenyl)sulfonyl-1,4-diazepan-5-one?
The InChIKey is ADUIHOYRKUQZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-9-3-2-4-10(13)12(9)19(17,18)15-7-5-11(16)14-6-8-15/h2-4H,5-8H2,1H3,(H,14,16).
What are the key properties of 1-(2-chloro-6-methylphenyl)sulfonyl-1,4-diazepan-5-one?
1-(2-chloro-6-methylphenyl)sulfonyl-1,4-diazepan-5-one has a molecular weight of 302.78 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-methylphenyl)sulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 154738616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).