1-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]ethanone

C13H18N2O3S — CID 7355169

IUPAC1-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]ethanone
SMILESCC(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C13H18N2O3S/c1-11-4-6-13(7-5-11)19(17,18)15-9-3-8-14(10-15)12(2)16/h4-7H,3,8-10H2,1-2H3
InChIKeyOHUMKEGVKKXFHZ-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.20
Rot. Bonds2

About 1-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]ethanone

1-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]ethanone (PubChem CID 7355169) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 1-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]ethanone
PubChem CID7355169
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name1-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]ethanone
SMILESCC(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C13H18N2O3S/c1-11-4-6-13(7-5-11)19(17,18)15-9-3-8-14(10-15)12(2)16/h4-7H,3,8-10H2,1-2H3
InChIKeyOHUMKEGVKKXFHZ-UHFFFAOYSA-N
XLogP1.20
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]-2-oxoethyl]-oxidoazanium
CID 17052280
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
N-[4-[(4-acetyl-1,4-diazepan-1-yl)sulfonyl]phenyl]acetamide
CID 3573154
cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 38838505
1-[4-[4-(bromomethyl)phenyl]sulfonyl-1,4-diazepan-1-yl]ethanone
CID 65482014
1-[4-(3-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 3831126
2-ethyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 110797979
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
(2R)-2-methyl-1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 93239817
1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one
CID 11663956

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]ethanone?
The IUPAC name of 1-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]ethanone (CID 7355169) is 1-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]ethanone.
What is the SMILES notation for 1-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]ethanone?
The canonical SMILES for 1-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]ethanone is CC(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 1-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]ethanone?
The InChIKey is OHUMKEGVKKXFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-11-4-6-13(7-5-11)19(17,18)15-9-3-8-14(10-15)12(2)16/h4-7H,3,8-10H2,1-2H3.
What are the key properties of 1-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]ethanone?
1-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]ethanone has a molecular weight of 282.37 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenyl)sulfonyl-1,3-diazinan-1-yl]ethanone is sourced from PubChem (CID 7355169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).