2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide

C20H18ClN3O4S2 — CID 22575505

IUPAC2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[nH]2)c1
InChIInChI=1S/C20H18ClN3O4S2/c1-12-4-3-5-14(8-12)23-18(25)11-29-20-22-10-17(19(26)24-20)30(27,28)15-7-6-13(2)16(21)9-15/h3-10H,11H2,1-2H3,(H,23,25)(H,22,24,26)
InChIKeyNVYZZCDMQUDAOO-UHFFFAOYSA-N
MW463.97 g/mol
LogP3.60
Rot. Bonds6

About 2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide

2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide (PubChem CID 22575505) has the molecular formula C20H18ClN3O4S2 and a molecular weight of 463.97 g/mol. Its IUPAC name is 2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
PubChem CID22575505
Molecular FormulaC20H18ClN3O4S2
Molecular Weight463.97 g/mol
Exact Mass463.04
IUPAC Name2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[nH]2)c1
InChIInChI=1S/C20H18ClN3O4S2/c1-12-4-3-5-14(8-12)23-18(25)11-29-20-22-10-17(19(26)24-20)30(27,28)15-7-6-13(2)16(21)9-15/h3-10H,11H2,1-2H3,(H,23,25)(H,22,24,26)
InChIKeyNVYZZCDMQUDAOO-UHFFFAOYSA-N
XLogP3.60
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide (CID 22575505) is 2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(C)c(Cl)c3)c(=O)[nH]2)c1.
What is the InChIKey of 2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
The InChIKey is NVYZZCDMQUDAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S2/c1-12-4-3-5-14(8-12)23-18(25)11-29-20-22-10-17(19(26)24-20)30(27,28)15-7-6-13(2)16(21)9-15/h3-10H,11H2,1-2H3,(H,23,25)(H,22,24,26).
What are the key properties of 2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide?
2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide has a molecular weight of 463.97 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chloro-4-methylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 22575505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).