N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-phenylacetamide

C31H30N2O6S — CID 10120328

IUPACN-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-phenylacetamide
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3)cc1)C2
InChIInChI=1S/C31H30N2O6S/c1-3-38-29-24-12-8-9-13-25(24)30(39-4-2)28-26(29)19-33(31(28)35)23-16-14-22(15-17-23)20-40(36,37)32-27(34)18-21-10-6-5-7-11-21/h5-17H,3-4,18-20H2,1-2H3,(H,32,34)
InChIKeyKMJMTGRDBYDENY-UHFFFAOYSA-N
MW558.66 g/mol
LogP4.99
Rot. Bonds10

About N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-phenylacetamide

N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-phenylacetamide (PubChem CID 10120328) has the molecular formula C31H30N2O6S and a molecular weight of 558.66 g/mol. Its IUPAC name is N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-phenylacetamide
PubChem CID10120328
Molecular FormulaC31H30N2O6S
Molecular Weight558.66 g/mol
Exact Mass558.18
IUPAC NameN-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-phenylacetamide
SMILESCCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3)cc1)C2
InChIInChI=1S/C31H30N2O6S/c1-3-38-29-24-12-8-9-13-25(24)30(39-4-2)28-26(29)19-33(31(28)35)23-16-14-22(15-17-23)20-40(36,37)32-27(34)18-21-10-6-5-7-11-21/h5-17H,3-4,18-20H2,1-2H3,(H,32,34)
InChIKeyKMJMTGRDBYDENY-UHFFFAOYSA-N
XLogP4.99
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(benzenesulfonyl)-2-[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]acetamide
CID 5312130
N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 10189261
N-(1-(4-(4,9-diethoxy-1-oxo-1H-benzo[f]isoindol-2(3H)-yl)-3-methylbenzyl)cyclopropylcarbamoyl)-2-(trifluoromethyl)benzenesulfonamide
CID 25016088
2,6-dichloro-N-(1-(4-(4,9-diethoxy-1-oxo-1H-benzo[f]isoindol-2(3H)-yl)-3-methylbenzyl)cyclopropylcarbamoyl)benzenesulfonamide
CID 25018911
2-chloro-N-(1-(4-(4,9-diethoxy-1-oxo-1H-benzo[f]isoindol-2(3H)-yl)-3-methylbenzyl)cyclopropylcarbamoyl)benzenesulfonamide
CID 25019183
N-(1-(4-(4,9-diethoxy-1-oxo-1H-benzo[f]isoindol-2(3H)-yl)-3-methylbenzyl)cyclopropylcarbamoyl)-2-methylbenzenesulfonamide
CID 25019184
N-(1-(4-(4,9-diethoxy-1-oxo-1H-benzo[f]isoindol-2(3H)-yl)-3-methylbenzyl)cyclopropylcarbamoyl)-2-methoxybenzenesulfonamide
CID 25019185
2-bromo-N-(1-(4-(4,9-diethoxy-1-oxo-1H-benzo[f]isoindol-2(3H)-yl)-3-methylbenzyl)cyclopropylcarbamoyl)benzenesulfonamide
CID 25019433
N-(1-(4-(4,9-diethoxy-1-oxo-1H-benzo[f]isoindol-2(3H)-yl)-3-methylbenzyl)cyclopropylcarbamoyl)-2,6-dimethoxybenzenesulfonamide
CID 25019434
N-(1-(4-(4,9-diethoxy-1-oxo-1H-benzo[f]isoindol-2(3H)-yl)-3-methylbenzyl)cyclopropylcarbamoyl)naphthalene-2-sulfonamide
CID 25019435
2,6-dimethyl-N-(1-(4-(4,9-diethoxy-1-oxo-1H-benzo[f]isoindol-2(3H)-yl)-3-methylbenzyl)cyclopropylcarbamoyl)benzenesulfonamide
CID 25019694
N-(1-(4-(4,9-diethoxy-1-oxo-1H-benzo[f]isoindol-2(3H)-yl)-3-methylbenzyl)cyclopropylcarbamoyl)-4-fluorobenzenesulfonamide
CID 25019696

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-phenylacetamide?
The IUPAC name of N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-phenylacetamide (CID 10120328) is N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-phenylacetamide.
What is the SMILES notation for N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-phenylacetamide?
The canonical SMILES for N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-phenylacetamide is CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3)cc1)C2.
What is the InChIKey of N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-phenylacetamide?
The InChIKey is KMJMTGRDBYDENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O6S/c1-3-38-29-24-12-8-9-13-25(24)30(39-4-2)28-26(29)19-33(31(28)35)23-16-14-22(15-17-23)20-40(36,37)32-27(34)18-21-10-6-5-7-11-21/h5-17H,3-4,18-20H2,1-2H3,(H,32,34).
What are the key properties of N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-phenylacetamide?
N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-phenylacetamide has a molecular weight of 558.66 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4,9-diethoxy-3-oxo-1H-benzo[f]isoindol-2-yl)phenyl]methylsulfonyl]-2-phenylacetamide is sourced from PubChem (CID 10120328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).