4-[[5-(3-methylbutanoyl)-2-oxo-1,3-dihydroindol-3-yl]methylideneamino]benzenesulfonamide

C20H21N3O4S — CID 91895635

IUPAC4-[[5-(3-methylbutanoyl)-2-oxo-1,3-dihydroindol-3-yl]methylideneamino]benzenesulfonamide
SMILESCC(C)CC(=O)c1ccc2c(c1)C(/C=N/c1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIInChI=1S/C20H21N3O4S/c1-12(2)9-19(24)13-3-8-18-16(10-13)17(20(25)23-18)11-22-14-4-6-15(7-5-14)28(21,26)27/h3-8,10-12,17H,9H2,1-2H3,(H,23,25)(H2,21,26,27)/b22-11+
InChIKeyKKKIPUHVQOUJTL-SSDVNMTOSA-N
MW399.47 g/mol
LogP3.00
Rot. Bonds6

About 4-[[5-(3-methylbutanoyl)-2-oxo-1,3-dihydroindol-3-yl]methylideneamino]benzenesulfonamide

4-[[5-(3-methylbutanoyl)-2-oxo-1,3-dihydroindol-3-yl]methylideneamino]benzenesulfonamide (PubChem CID 91895635) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-[[5-(3-methylbutanoyl)-2-oxo-1,3-dihydroindol-3-yl]methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-(3-methylbutanoyl)-2-oxo-1,3-dihydroindol-3-yl]methylideneamino]benzenesulfonamide
PubChem CID91895635
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name4-[[5-(3-methylbutanoyl)-2-oxo-1,3-dihydroindol-3-yl]methylideneamino]benzenesulfonamide
SMILESCC(C)CC(=O)c1ccc2c(c1)C(/C=N/c1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIInChI=1S/C20H21N3O4S/c1-12(2)9-19(24)13-3-8-18-16(10-13)17(20(25)23-18)11-22-14-4-6-15(7-5-14)28(21,26)27/h3-8,10-12,17H,9H2,1-2H3,(H,23,25)(H2,21,26,27)/b22-11+
InChIKeyKKKIPUHVQOUJTL-SSDVNMTOSA-N
XLogP3.00
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-(4-Acetylphenyl)-1-piperazinyl]sulfonyl]-1,3-dihydroindol-2-one
CID 20969430
Isobutyl 3-{[4-(aminosulfonyl)anilino]methylene}-2-oxo-2,3-dihydro-1H-indole-5-carboxylate
CID 57048118
methyl (3Z)-2-oxo-3-{[(4-sulfamoylphenyl)amino]methylidene}-2,3-dihydro-1H-indole-5-carboxylate
CID 57108310
4-{[(2-Oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-amino}benzenesulfonamide
CID 91144325
N-[2-(dimethylamino)ethyl]-4-({[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}amino)benzene-1-sulfonamide
CID 91895650
4-[(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]-N-(4-sulfamoylphenyl)benzamide
CID 137226375
4-[(5-methyl-2-oxo-1H-indol-3-ylidene)amino]-N-(4-sulfamoylphenyl)benzamide
CID 137226402
4-{[1-(2-Oxo-1,2-dihydro-3H-indol-3-ylidene)ethyl]-amino}benzenesulfonamide
CID 91895630
4-({[5-(Dimethylamino)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]methyl}amino)benzenesulfonamide
CID 91895633
3-{[4-(Aminosulfonyl)anilino]methylene}-2-oxo-2,3-dihydro-1H-indole-5-carboxylic acid
CID 91895634
N-Methyl-4-{[(2-oxo-1,2-dihydro-3H-indol-3-ylidene)-methyl]amino}benzenesulfonamide
CID 91895649
3-{[4-({[Amino(imino)methyl]amino}sulfonyl)anilino]-methylene}-2-oxo-2,3-dihydro-1H-indole
CID 91895652

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-methylbutanoyl)-2-oxo-1,3-dihydroindol-3-yl]methylideneamino]benzenesulfonamide?
The IUPAC name of 4-[[5-(3-methylbutanoyl)-2-oxo-1,3-dihydroindol-3-yl]methylideneamino]benzenesulfonamide (CID 91895635) is 4-[[5-(3-methylbutanoyl)-2-oxo-1,3-dihydroindol-3-yl]methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-(3-methylbutanoyl)-2-oxo-1,3-dihydroindol-3-yl]methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-[[5-(3-methylbutanoyl)-2-oxo-1,3-dihydroindol-3-yl]methylideneamino]benzenesulfonamide is CC(C)CC(=O)c1ccc2c(c1)C(/C=N/c1ccc(S(N)(=O)=O)cc1)C(=O)N2.
What is the InChIKey of 4-[[5-(3-methylbutanoyl)-2-oxo-1,3-dihydroindol-3-yl]methylideneamino]benzenesulfonamide?
The InChIKey is KKKIPUHVQOUJTL-SSDVNMTOSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-12(2)9-19(24)13-3-8-18-16(10-13)17(20(25)23-18)11-22-14-4-6-15(7-5-14)28(21,26)27/h3-8,10-12,17H,9H2,1-2H3,(H,23,25)(H2,21,26,27)/b22-11+.
What are the key properties of 4-[[5-(3-methylbutanoyl)-2-oxo-1,3-dihydroindol-3-yl]methylideneamino]benzenesulfonamide?
4-[[5-(3-methylbutanoyl)-2-oxo-1,3-dihydroindol-3-yl]methylideneamino]benzenesulfonamide has a molecular weight of 399.47 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(3-methylbutanoyl)-2-oxo-1,3-dihydroindol-3-yl]methylideneamino]benzenesulfonamide is sourced from PubChem (CID 91895635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).