N-[(E)-[(3S)-1-(2,3-dimethylanilino)-1,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutan-2-ylidene]amino]-2-sulfamoylbenzamide

C32H27N5O7S — CID 98297406

IUPACN-[(E)-[(3S)-1-(2,3-dimethylanilino)-1,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutan-2-ylidene]amino]-2-sulfamoylbenzamide
SMILESCc1cccc(NC(=O)/C(=N/NC(=O)c2ccccc2S(N)(=O)=O)[C@H](C(=O)c2ccncc2)[C@H]2OC(=O)c3ccccc32)c1C
InChIInChI=1S/C32H27N5O7S/c1-18-8-7-12-24(19(18)2)35-31(40)27(36-37-30(39)23-11-5-6-13-25(23)45(33,42)43)26(28(38)20-14-16-34-17-15-20)29-21-9-3-4-10-22(21)32(41)44-29/h3-17,26,29H,1-2H3,(H,35,40)(H,37,39)(H2,33,42,43)/b36-27+/t26-,29+/m1/s1
InChIKeyRWMHDZKDGDAVDP-TWPVRSTASA-N
MW625.66 g/mol
LogP3.48
Rot. Bonds9

About N-[(E)-[(3S)-1-(2,3-dimethylanilino)-1,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutan-2-ylidene]amino]-2-sulfamoylbenzamide

N-[(E)-[(3S)-1-(2,3-dimethylanilino)-1,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutan-2-ylidene]amino]-2-sulfamoylbenzamide (PubChem CID 98297406) has the molecular formula C32H27N5O7S and a molecular weight of 625.66 g/mol. Its IUPAC name is N-[(E)-[(3S)-1-(2,3-dimethylanilino)-1,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutan-2-ylidene]amino]-2-sulfamoylbenzamide.

Molecular Properties

Compound NameN-[(E)-[(3S)-1-(2,3-dimethylanilino)-1,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutan-2-ylidene]amino]-2-sulfamoylbenzamide
PubChem CID98297406
Molecular FormulaC32H27N5O7S
Molecular Weight625.66 g/mol
Exact Mass625.16
IUPAC NameN-[(E)-[(3S)-1-(2,3-dimethylanilino)-1,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutan-2-ylidene]amino]-2-sulfamoylbenzamide
SMILESCc1cccc(NC(=O)/C(=N/NC(=O)c2ccccc2S(N)(=O)=O)[C@H](C(=O)c2ccncc2)[C@H]2OC(=O)c3ccccc32)c1C
InChIInChI=1S/C32H27N5O7S/c1-18-8-7-12-24(19(18)2)35-31(40)27(36-37-30(39)23-11-5-6-13-25(23)45(33,42)43)26(28(38)20-14-16-34-17-15-20)29-21-9-3-4-10-22(21)32(41)44-29/h3-17,26,29H,1-2H3,(H,35,40)(H,37,39)(H2,33,42,43)/b36-27+/t26-,29+/m1/s1
InChIKeyRWMHDZKDGDAVDP-TWPVRSTASA-N
XLogP3.48
TPSA186.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.66
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-(2,3-dimethylphenyl)-4-naphthalen-2-yl-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 98131445
N-[[4-(3-nitroanilino)-3,4-dioxo-2-(3-oxo-1H-2-benzofuran-1-yl)-1-(2-phenylphenyl)butylidene]amino]-2-sulfamoylbenzamide
CID 5143133
(3S)-2,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-yl-N-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)butanamide
CID 124632125
(3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutanamide
CID 124553033
2-methyl-N-(2-sulfamoylphenyl)benzamide
CID 61130901
3-methyl-N-(2-sulfamoylphenyl)pyridine-2-carboxamide
CID 62340174
(3S)-4-(2-fluorophenyl)-N-(3-nitrophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]butanamide
CID 98134114
4-fluoro-N-(2-methyl-3-sulfamoylphenyl)benzamide
CID 61036384
N-(2-methyl-3-sulfamoylphenyl)-1,2-oxazole-5-carboxamide
CID 61130286
2-fluoro-N-(2-methyl-3-sulfamoylphenyl)pyridine-4-carboxamide
CID 61293813
(3R)-3-[(1S)-1-hydroxyethyl]-3H-2-benzofuran-1-one
CID 131155996
(3R)-4-(2-fluorophenyl)-2,4-dioxo-3-[(1S)-3-oxo-1H-2-benzofuran-1-yl]-N-phenylbutanamide
CID 98394680

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(3S)-1-(2,3-dimethylanilino)-1,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutan-2-ylidene]amino]-2-sulfamoylbenzamide?
The IUPAC name of N-[(E)-[(3S)-1-(2,3-dimethylanilino)-1,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutan-2-ylidene]amino]-2-sulfamoylbenzamide (CID 98297406) is N-[(E)-[(3S)-1-(2,3-dimethylanilino)-1,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutan-2-ylidene]amino]-2-sulfamoylbenzamide.
What is the SMILES notation for N-[(E)-[(3S)-1-(2,3-dimethylanilino)-1,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutan-2-ylidene]amino]-2-sulfamoylbenzamide?
The canonical SMILES for N-[(E)-[(3S)-1-(2,3-dimethylanilino)-1,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutan-2-ylidene]amino]-2-sulfamoylbenzamide is Cc1cccc(NC(=O)/C(=N/NC(=O)c2ccccc2S(N)(=O)=O)[C@H](C(=O)c2ccncc2)[C@H]2OC(=O)c3ccccc32)c1C.
What is the InChIKey of N-[(E)-[(3S)-1-(2,3-dimethylanilino)-1,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutan-2-ylidene]amino]-2-sulfamoylbenzamide?
The InChIKey is RWMHDZKDGDAVDP-TWPVRSTASA-N. The full InChI is InChI=1S/C32H27N5O7S/c1-18-8-7-12-24(19(18)2)35-31(40)27(36-37-30(39)23-11-5-6-13-25(23)45(33,42)43)26(28(38)20-14-16-34-17-15-20)29-21-9-3-4-10-22(21)32(41)44-29/h3-17,26,29H,1-2H3,(H,35,40)(H,37,39)(H2,33,42,43)/b36-27+/t26-,29+/m1/s1.
What are the key properties of N-[(E)-[(3S)-1-(2,3-dimethylanilino)-1,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutan-2-ylidene]amino]-2-sulfamoylbenzamide?
N-[(E)-[(3S)-1-(2,3-dimethylanilino)-1,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutan-2-ylidene]amino]-2-sulfamoylbenzamide has a molecular weight of 625.66 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(3S)-1-(2,3-dimethylanilino)-1,4-dioxo-3-[(1R)-3-oxo-1H-2-benzofuran-1-yl]-4-pyridin-4-ylbutan-2-ylidene]amino]-2-sulfamoylbenzamide is sourced from PubChem (CID 98297406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).