2-N-(4-chlorophenyl)-1-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide

C26H25ClN4O4S — CID 58878297

IUPAC2-N-(4-chlorophenyl)-1-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide
SMILESO=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)C1c2ccccc2CN1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C26H25ClN4O4S/c27-19-7-9-21(10-8-19)29-26(33)30-17-18-5-1-2-6-23(18)24(30)25(32)28-20-11-13-22(14-12-20)31-15-3-4-16-36(31,34)35/h1-2,5-14,24H,3-4,15-17H2,(H,28,32)(H,29,33)
InChIKeyAEKOSWXMXKFAAO-UHFFFAOYSA-N
MW525.03 g/mol
LogP5.00
Rot. Bonds4

About 2-N-(4-chlorophenyl)-1-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide

2-N-(4-chlorophenyl)-1-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide (PubChem CID 58878297) has the molecular formula C26H25ClN4O4S and a molecular weight of 525.03 g/mol. Its IUPAC name is 2-N-(4-chlorophenyl)-1-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-(4-chlorophenyl)-1-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide
PubChem CID58878297
Molecular FormulaC26H25ClN4O4S
Molecular Weight525.03 g/mol
Exact Mass524.13
IUPAC Name2-N-(4-chlorophenyl)-1-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide
SMILESO=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)C1c2ccccc2CN1C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C26H25ClN4O4S/c27-19-7-9-21(10-8-19)29-26(33)30-17-18-5-1-2-6-23(18)24(30)25(32)28-20-11-13-22(14-12-20)31-15-3-4-16-36(31,34)35/h1-2,5-14,24H,3-4,15-17H2,(H,28,32)(H,29,33)
InChIKeyAEKOSWXMXKFAAO-UHFFFAOYSA-N
XLogP5.00
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.03
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-(4-chlorophenyl)-1-N-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide
CID 11712884
2-chloro-N-(4-chlorophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 7685757
5-chloro-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 42896398
(1S)-2-N-(4-methylphenyl)-1-N-[4-(2-oxopyrazin-1-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide
CID 69497239
2,5-dichloro-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]benzamide
CID 7482807
2-N-(4-chlorophenyl)-3-N-[4-(4-methyl-2-oxo-1,4-diazepan-1-yl)phenyl]-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide;ethane
CID 143868710
N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3-phenylpropanamide
CID 7424224
N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-3,4-difluorobenzamide
CID 7584559
N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]piperidine-3-carboxamide
CID 119276641
4-benzamido-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]benzamide
CID 55535899
(2S)-N-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-methyl-2-propan-2-ylpiperazine-1-carboxamide
CID 129398248
N-[4-(1,1-dioxothiazinan-2-yl)phenyl]butanamide
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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chlorophenyl)-1-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide?
The IUPAC name of 2-N-(4-chlorophenyl)-1-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide (CID 58878297) is 2-N-(4-chlorophenyl)-1-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide.
What is the SMILES notation for 2-N-(4-chlorophenyl)-1-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide?
The canonical SMILES for 2-N-(4-chlorophenyl)-1-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide is O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)C1c2ccccc2CN1C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-N-(4-chlorophenyl)-1-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide?
The InChIKey is AEKOSWXMXKFAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4S/c27-19-7-9-21(10-8-19)29-26(33)30-17-18-5-1-2-6-23(18)24(30)25(32)28-20-11-13-22(14-12-20)31-15-3-4-16-36(31,34)35/h1-2,5-14,24H,3-4,15-17H2,(H,28,32)(H,29,33).
What are the key properties of 2-N-(4-chlorophenyl)-1-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide?
2-N-(4-chlorophenyl)-1-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide has a molecular weight of 525.03 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chlorophenyl)-1-N-[4-(1,1-dioxothiazinan-2-yl)phenyl]-1,3-dihydroisoindole-1,2-dicarboxamide is sourced from PubChem (CID 58878297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).