N-(4-methylphenyl)-1,1,4,4-tetraoxo-6-phenyl-2,3-dihydro-1,4-dithiine-5-carboxamide

C18H17NO5S2 — CID 2330223

IUPACN-(4-methylphenyl)-1,1,4,4-tetraoxo-6-phenyl-2,3-dihydro-1,4-dithiine-5-carboxamide
SMILESCc1ccc(NC(=O)C2=C(c3ccccc3)S(=O)(=O)CCS2(=O)=O)cc1
InChIInChI=1S/C18H17NO5S2/c1-13-7-9-15(10-8-13)19-18(20)17-16(14-5-3-2-4-6-14)25(21,22)11-12-26(17,23)24/h2-10H,11-12H2,1H3,(H,19,20)
InChIKeyJVNAUJPDGUYHKO-UHFFFAOYSA-N
MW391.47 g/mol
LogP2.15
Rot. Bonds3

About N-(4-methylphenyl)-1,1,4,4-tetraoxo-6-phenyl-2,3-dihydro-1,4-dithiine-5-carboxamide

N-(4-methylphenyl)-1,1,4,4-tetraoxo-6-phenyl-2,3-dihydro-1,4-dithiine-5-carboxamide (PubChem CID 2330223) has the molecular formula C18H17NO5S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is N-(4-methylphenyl)-1,1,4,4-tetraoxo-6-phenyl-2,3-dihydro-1,4-dithiine-5-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-1,1,4,4-tetraoxo-6-phenyl-2,3-dihydro-1,4-dithiine-5-carboxamide
PubChem CID2330223
Molecular FormulaC18H17NO5S2
Molecular Weight391.47 g/mol
Exact Mass391.05
IUPAC NameN-(4-methylphenyl)-1,1,4,4-tetraoxo-6-phenyl-2,3-dihydro-1,4-dithiine-5-carboxamide
SMILESCc1ccc(NC(=O)C2=C(c3ccccc3)S(=O)(=O)CCS2(=O)=O)cc1
InChIInChI=1S/C18H17NO5S2/c1-13-7-9-15(10-8-13)19-18(20)17-16(14-5-3-2-4-6-14)25(21,22)11-12-26(17,23)24/h2-10H,11-12H2,1H3,(H,19,20)
InChIKeyJVNAUJPDGUYHKO-UHFFFAOYSA-N
XLogP2.15
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-1,1,4,4-tetraoxo-6-phenyl-2,3-dihydro-1,4-dithiine-5-carboxamide?
The IUPAC name of N-(4-methylphenyl)-1,1,4,4-tetraoxo-6-phenyl-2,3-dihydro-1,4-dithiine-5-carboxamide (CID 2330223) is N-(4-methylphenyl)-1,1,4,4-tetraoxo-6-phenyl-2,3-dihydro-1,4-dithiine-5-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-1,1,4,4-tetraoxo-6-phenyl-2,3-dihydro-1,4-dithiine-5-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-1,1,4,4-tetraoxo-6-phenyl-2,3-dihydro-1,4-dithiine-5-carboxamide is Cc1ccc(NC(=O)C2=C(c3ccccc3)S(=O)(=O)CCS2(=O)=O)cc1.
What is the InChIKey of N-(4-methylphenyl)-1,1,4,4-tetraoxo-6-phenyl-2,3-dihydro-1,4-dithiine-5-carboxamide?
The InChIKey is JVNAUJPDGUYHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5S2/c1-13-7-9-15(10-8-13)19-18(20)17-16(14-5-3-2-4-6-14)25(21,22)11-12-26(17,23)24/h2-10H,11-12H2,1H3,(H,19,20).
What are the key properties of N-(4-methylphenyl)-1,1,4,4-tetraoxo-6-phenyl-2,3-dihydro-1,4-dithiine-5-carboxamide?
N-(4-methylphenyl)-1,1,4,4-tetraoxo-6-phenyl-2,3-dihydro-1,4-dithiine-5-carboxamide has a molecular weight of 391.47 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-1,1,4,4-tetraoxo-6-phenyl-2,3-dihydro-1,4-dithiine-5-carboxamide is sourced from PubChem (CID 2330223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).