1-(2-tert-butylsulfonylethyl)-2,4-dioxopyrimidine-5-sulfonyl chloride

C10H15ClN2O6S2 — CID 106728510

IUPAC1-(2-tert-butylsulfonylethyl)-2,4-dioxopyrimidine-5-sulfonyl chloride
SMILESCC(C)(C)S(=O)(=O)CCn1cc(S(=O)(=O)Cl)c(=O)[nH]c1=O
InChIInChI=1S/C10H15ClN2O6S2/c1-10(2,3)20(16,17)5-4-13-6-7(21(11,18)19)8(14)12-9(13)15/h6H,4-5H2,1-3H3,(H,12,14,15)
InChIKeyNKGLZXSGAAZZIB-UHFFFAOYSA-N
MW358.83 g/mol
LogP-0.32
Rot. Bonds4

About 1-(2-tert-butylsulfonylethyl)-2,4-dioxopyrimidine-5-sulfonyl chloride

1-(2-tert-butylsulfonylethyl)-2,4-dioxopyrimidine-5-sulfonyl chloride (PubChem CID 106728510) has the molecular formula C10H15ClN2O6S2 and a molecular weight of 358.83 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethyl)-2,4-dioxopyrimidine-5-sulfonyl chloride.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethyl)-2,4-dioxopyrimidine-5-sulfonyl chloride
PubChem CID106728510
Molecular FormulaC10H15ClN2O6S2
Molecular Weight358.83 g/mol
Exact Mass358.01
IUPAC Name1-(2-tert-butylsulfonylethyl)-2,4-dioxopyrimidine-5-sulfonyl chloride
SMILESCC(C)(C)S(=O)(=O)CCn1cc(S(=O)(=O)Cl)c(=O)[nH]c1=O
InChIInChI=1S/C10H15ClN2O6S2/c1-10(2,3)20(16,17)5-4-13-6-7(21(11,18)19)8(14)12-9(13)15/h6H,4-5H2,1-3H3,(H,12,14,15)
InChIKeyNKGLZXSGAAZZIB-UHFFFAOYSA-N
XLogP-0.32
TPSA123.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-fluoroethyl)-2,4-dioxopyrimidine-5-sulfonyl chloride
CID 80695461
2,4-dioxo-1-(4,4,4-trifluorobutyl)pyrimidine-5-sulfonyl chloride
CID 113327218
2,4-dioxo-1-(2-piperidin-1-ylethyl)pyrimidine-5-sulfonyl chloride
CID 82914823
2,4-dioxo-1-(2-pyridin-4-ylethyl)pyrimidine-5-sulfonyl chloride
CID 82915418
2,4-dioxo-1-propan-2-ylpyrimidine-5-sulfonyl chloride
CID 84707700
3-bromo-1-(2-tert-butylsulfonylethyl)pyridin-2-one
CID 106728623
1-(2-ethenylsulfonylethyl)-5-methylpyrimidine-2,4-dione
CID 71331319
[1-(2-tert-butylsulfonylethyl)pyrrol-2-yl]methanol
CID 106717193
1-(2-methylpropyl)-2,4-dioxopyrimidine-5-sulfonamide
CID 81340538
5-ethyl-1-(3-methylsulfonylpropyl)pyrimidine-2,4-dione
CID 66330325
1-[2-(tert-butylamino)ethyl]-5-chloropyrimidine-2,4-dione
CID 66424190
1-(2-tert-butylsulfonylethyl)pyridin-4-one
CID 106731656

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethyl)-2,4-dioxopyrimidine-5-sulfonyl chloride?
The IUPAC name of 1-(2-tert-butylsulfonylethyl)-2,4-dioxopyrimidine-5-sulfonyl chloride (CID 106728510) is 1-(2-tert-butylsulfonylethyl)-2,4-dioxopyrimidine-5-sulfonyl chloride.
What is the SMILES notation for 1-(2-tert-butylsulfonylethyl)-2,4-dioxopyrimidine-5-sulfonyl chloride?
The canonical SMILES for 1-(2-tert-butylsulfonylethyl)-2,4-dioxopyrimidine-5-sulfonyl chloride is CC(C)(C)S(=O)(=O)CCn1cc(S(=O)(=O)Cl)c(=O)[nH]c1=O.
What is the InChIKey of 1-(2-tert-butylsulfonylethyl)-2,4-dioxopyrimidine-5-sulfonyl chloride?
The InChIKey is NKGLZXSGAAZZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O6S2/c1-10(2,3)20(16,17)5-4-13-6-7(21(11,18)19)8(14)12-9(13)15/h6H,4-5H2,1-3H3,(H,12,14,15).
What are the key properties of 1-(2-tert-butylsulfonylethyl)-2,4-dioxopyrimidine-5-sulfonyl chloride?
1-(2-tert-butylsulfonylethyl)-2,4-dioxopyrimidine-5-sulfonyl chloride has a molecular weight of 358.83 g/mol, XLogP of -0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfonylethyl)-2,4-dioxopyrimidine-5-sulfonyl chloride is sourced from PubChem (CID 106728510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).