5-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-2-chlorobenzenesulfonamide

C16H18ClN3O4S2 — CID 135566940

IUPAC5-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-2-chlorobenzenesulfonamide
SMILESCC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1
InChIInChI=1S/C16H18ClN3O4S2/c1-16(2,3)13-7-14(22)20-15(19-13)25-8-11(21)9-4-5-10(17)12(6-9)26(18,23)24/h4-7H,8H2,1-3H3,(H2,18,23,24)(H,19,20,22)
InChIKeyRKXYDIJRXKLZIZ-UHFFFAOYSA-N
MW415.92 g/mol
LogP2.34
Rot. Bonds5

About 5-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-2-chlorobenzenesulfonamide

5-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-2-chlorobenzenesulfonamide (PubChem CID 135566940) has the molecular formula C16H18ClN3O4S2 and a molecular weight of 415.92 g/mol. Its IUPAC name is 5-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound Name5-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-2-chlorobenzenesulfonamide
PubChem CID135566940
Molecular FormulaC16H18ClN3O4S2
Molecular Weight415.92 g/mol
Exact Mass415.04
IUPAC Name5-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-2-chlorobenzenesulfonamide
SMILESCC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1
InChIInChI=1S/C16H18ClN3O4S2/c1-16(2,3)13-7-14(22)20-15(19-13)25-8-11(21)9-4-5-10(17)12(6-9)26(18,23)24/h4-7H,8H2,1-3H3,(H2,18,23,24)(H,19,20,22)
InChIKeyRKXYDIJRXKLZIZ-UHFFFAOYSA-N
XLogP2.34
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-2-chlorobenzenesulfonamide?
The IUPAC name of 5-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-2-chlorobenzenesulfonamide (CID 135566940) is 5-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for 5-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for 5-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-2-chlorobenzenesulfonamide is CC(C)(C)c1cc(=O)[nH]c(SCC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)n1.
What is the InChIKey of 5-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-2-chlorobenzenesulfonamide?
The InChIKey is RKXYDIJRXKLZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O4S2/c1-16(2,3)13-7-14(22)20-15(19-13)25-8-11(21)9-4-5-10(17)12(6-9)26(18,23)24/h4-7H,8H2,1-3H3,(H2,18,23,24)(H,19,20,22).
What are the key properties of 5-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-2-chlorobenzenesulfonamide?
5-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-2-chlorobenzenesulfonamide has a molecular weight of 415.92 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-tert-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 135566940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).