1,1,4,4-tetraoxo-N,6-diphenyl-2,3-dihydro-1,4-dithiine-5-carboxamide

C17H15NO5S2 — CID 1271299

IUPAC1,1,4,4-tetraoxo-N,6-diphenyl-2,3-dihydro-1,4-dithiine-5-carboxamide
SMILESO=C(Nc1ccccc1)C1=C(c2ccccc2)S(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C17H15NO5S2/c19-17(18-14-9-5-2-6-10-14)16-15(13-7-3-1-4-8-13)24(20,21)11-12-25(16,22)23/h1-10H,11-12H2,(H,18,19)
InChIKeyNZRLBYAVNUTULU-UHFFFAOYSA-N
MW377.44 g/mol
LogP1.84
Rot. Bonds3

About 1,1,4,4-tetraoxo-N,6-diphenyl-2,3-dihydro-1,4-dithiine-5-carboxamide

1,1,4,4-tetraoxo-N,6-diphenyl-2,3-dihydro-1,4-dithiine-5-carboxamide (PubChem CID 1271299) has the molecular formula C17H15NO5S2 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1,1,4,4-tetraoxo-N,6-diphenyl-2,3-dihydro-1,4-dithiine-5-carboxamide.

Molecular Properties

Compound Name1,1,4,4-tetraoxo-N,6-diphenyl-2,3-dihydro-1,4-dithiine-5-carboxamide
PubChem CID1271299
Molecular FormulaC17H15NO5S2
Molecular Weight377.44 g/mol
Exact Mass377.04
IUPAC Name1,1,4,4-tetraoxo-N,6-diphenyl-2,3-dihydro-1,4-dithiine-5-carboxamide
SMILESO=C(Nc1ccccc1)C1=C(c2ccccc2)S(=O)(=O)CCS1(=O)=O
InChIInChI=1S/C17H15NO5S2/c19-17(18-14-9-5-2-6-10-14)16-15(13-7-3-1-4-8-13)24(20,21)11-12-25(16,22)23/h1-10H,11-12H2,(H,18,19)
InChIKeyNZRLBYAVNUTULU-UHFFFAOYSA-N
XLogP1.84
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(benzylthio)-N-phenylacetamide
CID 584914
2-[(2,6-difluorobenzyl)thio]-N-phenylacetamide
CID 872566
2-Benzylsulfanyl-N-m-tolyl-propionamide
CID 2889447
N-(3-methylphenyl)-3-(phenylsulfonyl)propanamide
CID 716755
N-(2-fluorophenyl)-2-[(4-methylbenzyl)thio]acetamide
CID 883059
2-Benzylsulfanyl-N-p-tolyl-propionamide
CID 2888981
2-(benzylsulfanyl)-N-(2-fluorophenyl)propanamide
CID 2897643
2-(benzylthio)-N-(4-fluorophenyl)propanamide
CID 2899728
2-[(4-fluorobenzyl)sulfanyl]-N-phenylacetamide
CID 573187
N-(4-methylphenyl)-1,1,4,4-tetraoxo-6-phenyl-2,3-dihydro-1,4-dithiine-5-carboxamide
CID 2330223
2-benzylsulfanyl-N-(2,4-difluorophenyl)acetamide
CID 563029
2-[(4-methylbenzyl)sulfanyl]-N-phenylacetamide
CID 585002

Frequently Asked Questions

What is the IUPAC name of 1,1,4,4-tetraoxo-N,6-diphenyl-2,3-dihydro-1,4-dithiine-5-carboxamide?
The IUPAC name of 1,1,4,4-tetraoxo-N,6-diphenyl-2,3-dihydro-1,4-dithiine-5-carboxamide (CID 1271299) is 1,1,4,4-tetraoxo-N,6-diphenyl-2,3-dihydro-1,4-dithiine-5-carboxamide.
What is the SMILES notation for 1,1,4,4-tetraoxo-N,6-diphenyl-2,3-dihydro-1,4-dithiine-5-carboxamide?
The canonical SMILES for 1,1,4,4-tetraoxo-N,6-diphenyl-2,3-dihydro-1,4-dithiine-5-carboxamide is O=C(Nc1ccccc1)C1=C(c2ccccc2)S(=O)(=O)CCS1(=O)=O.
What is the InChIKey of 1,1,4,4-tetraoxo-N,6-diphenyl-2,3-dihydro-1,4-dithiine-5-carboxamide?
The InChIKey is NZRLBYAVNUTULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S2/c19-17(18-14-9-5-2-6-10-14)16-15(13-7-3-1-4-8-13)24(20,21)11-12-25(16,22)23/h1-10H,11-12H2,(H,18,19).
What are the key properties of 1,1,4,4-tetraoxo-N,6-diphenyl-2,3-dihydro-1,4-dithiine-5-carboxamide?
1,1,4,4-tetraoxo-N,6-diphenyl-2,3-dihydro-1,4-dithiine-5-carboxamide has a molecular weight of 377.44 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4,4-tetraoxo-N,6-diphenyl-2,3-dihydro-1,4-dithiine-5-carboxamide is sourced from PubChem (CID 1271299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).