2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide

C18H15ClN4O4S2 — CID 135455080

IUPAC2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
SMILESO=C(CSc1nc(NS(=O)(=O)c2ccccc2)cc(=O)[nH]1)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN4O4S2/c19-12-6-8-13(9-7-12)20-17(25)11-28-18-21-15(10-16(24)22-18)23-29(26,27)14-4-2-1-3-5-14/h1-10H,11H2,(H,20,25)(H2,21,22,23,24)
InChIKeyPLEOKYLLNRSVLZ-UHFFFAOYSA-N
MW450.93 g/mol
LogP2.95
Rot. Bonds7

About 2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide

2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide (PubChem CID 135455080) has the molecular formula C18H15ClN4O4S2 and a molecular weight of 450.93 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
PubChem CID135455080
Molecular FormulaC18H15ClN4O4S2
Molecular Weight450.93 g/mol
Exact Mass450.02
IUPAC Name2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
SMILESO=C(CSc1nc(NS(=O)(=O)c2ccccc2)cc(=O)[nH]1)Nc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN4O4S2/c19-12-6-8-13(9-7-12)20-17(25)11-28-18-21-15(10-16(24)22-18)23-29(26,27)14-4-2-1-3-5-14/h1-10H,11H2,(H,20,25)(H2,21,22,23,24)
InChIKeyPLEOKYLLNRSVLZ-UHFFFAOYSA-N
XLogP2.95
TPSA121.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide (CID 135455080) is 2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide is O=C(CSc1nc(NS(=O)(=O)c2ccccc2)cc(=O)[nH]1)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
The InChIKey is PLEOKYLLNRSVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O4S2/c19-12-6-8-13(9-7-12)20-17(25)11-28-18-21-15(10-16(24)22-18)23-29(26,27)14-4-2-1-3-5-14/h1-10H,11H2,(H,20,25)(H2,21,22,23,24).
What are the key properties of 2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide?
2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide has a molecular weight of 450.93 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzenesulfonamido)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 135455080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).