1-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

C17H13ClN2O6S — CID 12536368

IUPAC1-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)CC(=O)N(S(=O)(=O)c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C17H13ClN2O6S/c1-26-13-6-4-12(5-7-13)19-15(21)10-16(22)20(17(19)23)27(24,25)14-8-2-11(18)3-9-14/h2-9H,10H2,1H3
InChIKeyKOGDKFXAHVHFTI-UHFFFAOYSA-N
MW408.82 g/mol
LogP2.42
Rot. Bonds4

About 1-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

1-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 12536368) has the molecular formula C17H13ClN2O6S and a molecular weight of 408.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID12536368
Molecular FormulaC17H13ClN2O6S
Molecular Weight408.82 g/mol
Exact Mass408.02
IUPAC Name1-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)CC(=O)N(S(=O)(=O)c3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C17H13ClN2O6S/c1-26-13-6-4-12(5-7-13)19-15(21)10-16(22)20(17(19)23)27(24,25)14-8-2-11(18)3-9-14/h2-9H,10H2,1H3
InChIKeyKOGDKFXAHVHFTI-UHFFFAOYSA-N
XLogP2.42
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.82
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1160819
(3R)-3-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 2492278
3-(4-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)sulfonylazetidine
CID 90595223
1-chloro-4-methoxybenzene;sulfuryl dichloride
CID 87177696
N-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-4-methoxybenzenesulfonamide
CID 16919719
N-[(3R)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 7564849
1-(3,5-dimethoxyphenyl)-3-methyl-1,3-diazinane-2,4,6-trione
CID 167474355
1-[bis(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine
CID 6737163
2-(4-chlorophenyl)-6-[4-(4-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-1,4-dihydropyridazin-3-one
CID 2017874
1-(3-chloro-4-fluorophenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 3756264
(3R)-3-[4-(4-chlorophenyl)piperazin-1-yl]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 1098219
1-(4-chlorophenyl)sulfonyl-4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazine
CID 30858578

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 12536368) is 1-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is COc1ccc(N2C(=O)CC(=O)N(S(=O)(=O)c3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of 1-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is KOGDKFXAHVHFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O6S/c1-26-13-6-4-12(5-7-13)19-15(21)10-16(22)20(17(19)23)27(24,25)14-8-2-11(18)3-9-14/h2-9H,10H2,1H3.
What are the key properties of 1-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
1-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 408.82 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)sulfonyl-3-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 12536368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).