N-(2-chloro-5-methylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

C16H18ClN3O4S2 — CID 135836480

IUPACN-(2-chloro-5-methylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)n1
InChIInChI=1S/C16H18ClN3O4S2/c1-3-4-10-7-14(21)20-16(18-10)25-9-15(22)19-13-8-11(26(2,23)24)5-6-12(13)17/h5-8H,3-4,9H2,1-2H3,(H,19,22)(H,18,20,21)
InChIKeyUDTPEDRKPKPCSK-UHFFFAOYSA-N
MW415.92 g/mol
LogP2.51
Rot. Bonds7

About N-(2-chloro-5-methylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-(2-chloro-5-methylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135836480) has the molecular formula C16H18ClN3O4S2 and a molecular weight of 415.92 g/mol. Its IUPAC name is N-(2-chloro-5-methylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-chloro-5-methylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135836480
Molecular FormulaC16H18ClN3O4S2
Molecular Weight415.92 g/mol
Exact Mass415.04
IUPAC NameN-(2-chloro-5-methylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)n1
InChIInChI=1S/C16H18ClN3O4S2/c1-3-4-10-7-14(21)20-16(18-10)25-9-15(22)19-13-8-11(26(2,23)24)5-6-12(13)17/h5-8H,3-4,9H2,1-2H3,(H,19,22)(H,18,20,21)
InChIKeyUDTPEDRKPKPCSK-UHFFFAOYSA-N
XLogP2.51
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-methylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(2-chloro-5-methylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135836480) is N-(2-chloro-5-methylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(2-chloro-5-methylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(2-chloro-5-methylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCCc1cc(=O)[nH]c(SCC(=O)Nc2cc(S(C)(=O)=O)ccc2Cl)n1.
What is the InChIKey of N-(2-chloro-5-methylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is UDTPEDRKPKPCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O4S2/c1-3-4-10-7-14(21)20-16(18-10)25-9-15(22)19-13-8-11(26(2,23)24)5-6-12(13)17/h5-8H,3-4,9H2,1-2H3,(H,19,22)(H,18,20,21).
What are the key properties of N-(2-chloro-5-methylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(2-chloro-5-methylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 415.92 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methylsulfonylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135836480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).