bis(2,2-bis(ethylsulfonyl)butane);1,3-dihydro-1,3-diazepin-2-one

C21H42N2O9S4 — CID 173390252

IUPACbis(2,2-bis(ethylsulfonyl)butane);1,3-dihydro-1,3-diazepin-2-one
SMILESCCC(C)(S(=O)(=O)CC)S(=O)(=O)CC.CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC.O=C1NC=CC=CN1
InChIInChI=1S/2C8H18O4S2.C5H6N2O/c2*1-5-8(4,13(9,10)6-2)14(11,12)7-3;8-5-6-3-1-2-4-7-5/h2*5-7H2,1-4H3;1-4H,(H2,6,7,8)
InChIKeyYOMXCERSNDQFMH-UHFFFAOYSA-N
MW594.84 g/mol
LogP2.29
Rot. Bonds10

About bis(2,2-bis(ethylsulfonyl)butane);1,3-dihydro-1,3-diazepin-2-one

bis(2,2-bis(ethylsulfonyl)butane);1,3-dihydro-1,3-diazepin-2-one (PubChem CID 173390252) has the molecular formula C21H42N2O9S4 and a molecular weight of 594.84 g/mol. Its IUPAC name is bis(2,2-bis(ethylsulfonyl)butane);1,3-dihydro-1,3-diazepin-2-one.

Molecular Properties

Compound Namebis(2,2-bis(ethylsulfonyl)butane);1,3-dihydro-1,3-diazepin-2-one
PubChem CID173390252
Molecular FormulaC21H42N2O9S4
Molecular Weight594.84 g/mol
Exact Mass594.18
IUPAC Namebis(2,2-bis(ethylsulfonyl)butane);1,3-dihydro-1,3-diazepin-2-one
SMILESCCC(C)(S(=O)(=O)CC)S(=O)(=O)CC.CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC.O=C1NC=CC=CN1
InChIInChI=1S/2C8H18O4S2.C5H6N2O/c2*1-5-8(4,13(9,10)6-2)14(11,12)7-3;8-5-6-3-1-2-4-7-5/h2*5-7H2,1-4H3;1-4H,(H2,6,7,8)
InChIKeyYOMXCERSNDQFMH-UHFFFAOYSA-N
XLogP2.29
TPSA177.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.84
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

azane;2,2-bis(ethylsulfonyl)butane;hydrochloride
CID 173418492
2,2-bis(ethylsulfonyl)butane;dihydroxy(oxo)silane
CID 88521041
4-(2-ethylsulfonylethylamino)benzenecarbothioamide
CID 114111069
2,2-diethoxypropane;pyrrole-2,5-dione
CID 20982125
2-bromo-2-ethylsulfonyl-2-iodo-1-phenylethanone
CID 102549841
2-[(4-carbamothioylphenyl)methylsulfonyl]-2-methylpropanoic acid
CID 82178684
2,2-bis(ethylsulfonyl)-3-methylbutane
CID 87259989
4-(2-methylbutan-2-ylsulfamoylmethyl)benzenecarbothioamide
CID 28524624
4-(3-methylpentan-3-ylsulfamoylmethyl)benzenecarbothioamide
CID 106329112
3-methylsulfanyl-1H-1,3-diazepin-2-one
CID 163410741
4-(ethylamino)-2,6-dimethyl-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106331206
2,6-dimethyl-4-(methylamino)-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106331213

Frequently Asked Questions

What is the IUPAC name of bis(2,2-bis(ethylsulfonyl)butane);1,3-dihydro-1,3-diazepin-2-one?
The IUPAC name of bis(2,2-bis(ethylsulfonyl)butane);1,3-dihydro-1,3-diazepin-2-one (CID 173390252) is bis(2,2-bis(ethylsulfonyl)butane);1,3-dihydro-1,3-diazepin-2-one.
What is the SMILES notation for bis(2,2-bis(ethylsulfonyl)butane);1,3-dihydro-1,3-diazepin-2-one?
The canonical SMILES for bis(2,2-bis(ethylsulfonyl)butane);1,3-dihydro-1,3-diazepin-2-one is CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC.CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC.O=C1NC=CC=CN1.
What is the InChIKey of bis(2,2-bis(ethylsulfonyl)butane);1,3-dihydro-1,3-diazepin-2-one?
The InChIKey is YOMXCERSNDQFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H18O4S2.C5H6N2O/c2*1-5-8(4,13(9,10)6-2)14(11,12)7-3;8-5-6-3-1-2-4-7-5/h2*5-7H2,1-4H3;1-4H,(H2,6,7,8).
What are the key properties of bis(2,2-bis(ethylsulfonyl)butane);1,3-dihydro-1,3-diazepin-2-one?
bis(2,2-bis(ethylsulfonyl)butane);1,3-dihydro-1,3-diazepin-2-one has a molecular weight of 594.84 g/mol, XLogP of 2.29, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-bis(ethylsulfonyl)butane);1,3-dihydro-1,3-diazepin-2-one is sourced from PubChem (CID 173390252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).