2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C19H13ClF3N3O4S2 — CID 15988161

IUPAC2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H13ClF3N3O4S2/c20-12-4-6-14(7-5-12)32(29,30)15-9-24-18(26-17(15)28)31-10-16(27)25-13-3-1-2-11(8-13)19(21,22)23/h1-9H,10H2,(H,25,27)(H,24,26,28)
InChIKeyCGYYPBYEIZUBPQ-UHFFFAOYSA-N
MW503.91 g/mol
LogP4.01
Rot. Bonds6

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

2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 15988161) has the molecular formula C19H13ClF3N3O4S2 and a molecular weight of 503.91 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID15988161
Molecular FormulaC19H13ClF3N3O4S2
Molecular Weight503.91 g/mol
Exact Mass503.00
IUPAC Name2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(CSc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H13ClF3N3O4S2/c20-12-4-6-14(7-5-12)32(29,30)15-9-24-18(26-17(15)28)31-10-16(27)25-13-3-1-2-11(8-13)19(21,22)23/h1-9H,10H2,(H,25,27)(H,24,26,28)
InChIKeyCGYYPBYEIZUBPQ-UHFFFAOYSA-N
XLogP4.01
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.91
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 2137859
2-({5-[(2,4-Dimethylphenyl)sulfonyl]-6-Oxo-1,6-Dihydropyrimidin-2-Yl}sulfanyl)-N-[2-(Trifluoromethyl)phenyl]acetamide
CID 50744391
2-[[5-(benzenesulfonyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-ethylphenyl)acetamide
CID 2137143
N-(2,4-Difluorophenyl)-2-{[5-(2,5-dimethylbenzenesulfonyl)-6-oxo-1,6-dihydropyrimidin-2-YL]sulfanyl}acetamide
CID 2137863
N-(2-chlorophenyl)-2-{[6-oxo-5-(phenylsulfonyl)-1,6-dihydropyrimidin-2-yl]thio}acetamide
CID 6619944
2-((5-((4-(tert-butyl)phenyl)sulfonyl)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)-N-(3-chloro-4-fluorophenyl)acetamide
CID 16010551
2-((5-((3-chloro-4-methylphenyl)sulfonyl)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)-N-ethyl-N-(m-tolyl)acetamide
CID 16028879
N-[3,5-bis(trifluoromethyl)phenyl]-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetamide
CID 2819361
2-(4-Benzenesulfonylamino-6-hydroxy-pyrimidin-2-ylsulfanyl)-N-(3-trifluoromethyl-phenyl)-acetamide
CID 135485203
2-({5-[(4-Methylphenyl)sulfonyl]-6-oxo-1,6-dihydro-2-pyrimidinyl}sulfanyl)-N-phenylpropanamide
CID 16010499
N-(3-Chloro-2-methylphenyl)-2-({6-oxo-5-[4-(propan-2-YL)benzenesulfonyl]-1,6-dihydropyrimidin-2-YL}sulfanyl)acetamide
CID 16010541
2-{[5-(3-Chloro-4-methylbenzenesulfonyl)-6-oxo-1,6-dihydropyrimidin-2-YL]sulfanyl}-N-(2,5-dimethylphenyl)acetamide
CID 16028857

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 15988161) is 2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is O=C(CSc1ncc(S(=O)(=O)c2ccc(Cl)cc2)c(=O)[nH]1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is CGYYPBYEIZUBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O4S2/c20-12-4-6-14(7-5-12)32(29,30)15-9-24-18(26-17(15)28)31-10-16(27)25-13-3-1-2-11(8-13)19(21,22)23/h1-9H,10H2,(H,25,27)(H,24,26,28).
What are the key properties of 2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 503.91 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 15988161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).