5-[1,2-bis(benzenesulfonyl)ethyl]-4,6-diimino-1,3-dimethyl-1,3-diazinan-2-one

C20H22N4O5S2 — CID 44516733

IUPAC5-[1,2-bis(benzenesulfonyl)ethyl]-4,6-diimino-1,3-dimethyl-1,3-diazinan-2-one
SMILES[H]/N=C1/C(C(CS(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)/C(=N/[H])N(C)C(=O)N1C
InChIInChI=1S/C20H22N4O5S2/c1-23-18(21)17(19(22)24(2)20(23)25)16(31(28,29)15-11-7-4-8-12-15)13-30(26,27)14-9-5-3-6-10-14/h3-12,16-17,21-22H,13H2,1-2H3/b21-18-,22-19-
InChIKeyYPGWPXDLKVQGGS-FRRVGIRPSA-N
MW462.55 g/mol
LogP1.87
Rot. Bonds6

About 5-[1,2-bis(benzenesulfonyl)ethyl]-4,6-diimino-1,3-dimethyl-1,3-diazinan-2-one

5-[1,2-bis(benzenesulfonyl)ethyl]-4,6-diimino-1,3-dimethyl-1,3-diazinan-2-one (PubChem CID 44516733) has the molecular formula C20H22N4O5S2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 5-[1,2-bis(benzenesulfonyl)ethyl]-4,6-diimino-1,3-dimethyl-1,3-diazinan-2-one.

Molecular Properties

Compound Name5-[1,2-bis(benzenesulfonyl)ethyl]-4,6-diimino-1,3-dimethyl-1,3-diazinan-2-one
PubChem CID44516733
Molecular FormulaC20H22N4O5S2
Molecular Weight462.55 g/mol
Exact Mass462.10
IUPAC Name5-[1,2-bis(benzenesulfonyl)ethyl]-4,6-diimino-1,3-dimethyl-1,3-diazinan-2-one
SMILES[H]/N=C1/C(C(CS(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)/C(=N/[H])N(C)C(=O)N1C
InChIInChI=1S/C20H22N4O5S2/c1-23-18(21)17(19(22)24(2)20(23)25)16(31(28,29)15-11-7-4-8-12-15)13-30(26,27)14-9-5-3-6-10-14/h3-12,16-17,21-22H,13H2,1-2H3/b21-18-,22-19-
InChIKeyYPGWPXDLKVQGGS-FRRVGIRPSA-N
XLogP1.87
TPSA139.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1,2-bis(benzenesulfonyl)ethyl]-4,6-diimino-1,3-dimethyl-1,3-diazinan-2-one?
The IUPAC name of 5-[1,2-bis(benzenesulfonyl)ethyl]-4,6-diimino-1,3-dimethyl-1,3-diazinan-2-one (CID 44516733) is 5-[1,2-bis(benzenesulfonyl)ethyl]-4,6-diimino-1,3-dimethyl-1,3-diazinan-2-one.
What is the SMILES notation for 5-[1,2-bis(benzenesulfonyl)ethyl]-4,6-diimino-1,3-dimethyl-1,3-diazinan-2-one?
The canonical SMILES for 5-[1,2-bis(benzenesulfonyl)ethyl]-4,6-diimino-1,3-dimethyl-1,3-diazinan-2-one is [H]/N=C1/C(C(CS(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)/C(=N/[H])N(C)C(=O)N1C.
What is the InChIKey of 5-[1,2-bis(benzenesulfonyl)ethyl]-4,6-diimino-1,3-dimethyl-1,3-diazinan-2-one?
The InChIKey is YPGWPXDLKVQGGS-FRRVGIRPSA-N. The full InChI is InChI=1S/C20H22N4O5S2/c1-23-18(21)17(19(22)24(2)20(23)25)16(31(28,29)15-11-7-4-8-12-15)13-30(26,27)14-9-5-3-6-10-14/h3-12,16-17,21-22H,13H2,1-2H3/b21-18-,22-19-.
What are the key properties of 5-[1,2-bis(benzenesulfonyl)ethyl]-4,6-diimino-1,3-dimethyl-1,3-diazinan-2-one?
5-[1,2-bis(benzenesulfonyl)ethyl]-4,6-diimino-1,3-dimethyl-1,3-diazinan-2-one has a molecular weight of 462.55 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,2-bis(benzenesulfonyl)ethyl]-4,6-diimino-1,3-dimethyl-1,3-diazinan-2-one is sourced from PubChem (CID 44516733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).