(E)-N-hydroxy-3-[3-[2-(2-methyl-1H-indol-3-yl)ethylsulfamoyl]phenyl]prop-2-enamide

C20H21N3O4S — CID 118712703

IUPAC(E)-N-hydroxy-3-[3-[2-(2-methyl-1H-indol-3-yl)ethylsulfamoyl]phenyl]prop-2-enamide
SMILESCc1[nH]c2ccccc2c1CCNS(=O)(=O)c1cccc(/C=C/C(=O)NO)c1
InChIInChI=1S/C20H21N3O4S/c1-14-17(18-7-2-3-8-19(18)22-14)11-12-21-28(26,27)16-6-4-5-15(13-16)9-10-20(24)23-25/h2-10,13,21-22,25H,11-12H2,1H3,(H,23,24)/b10-9+
InChIKeyPDNOQCXGBAEPEF-MDZDMXLPSA-N
MW399.47 g/mol
LogP2.52
Rot. Bonds7

About (E)-N-hydroxy-3-[3-[2-(2-methyl-1H-indol-3-yl)ethylsulfamoyl]phenyl]prop-2-enamide

(E)-N-hydroxy-3-[3-[2-(2-methyl-1H-indol-3-yl)ethylsulfamoyl]phenyl]prop-2-enamide (PubChem CID 118712703) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[3-[2-(2-methyl-1H-indol-3-yl)ethylsulfamoyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[3-[2-(2-methyl-1H-indol-3-yl)ethylsulfamoyl]phenyl]prop-2-enamide
PubChem CID118712703
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name(E)-N-hydroxy-3-[3-[2-(2-methyl-1H-indol-3-yl)ethylsulfamoyl]phenyl]prop-2-enamide
SMILESCc1[nH]c2ccccc2c1CCNS(=O)(=O)c1cccc(/C=C/C(=O)NO)c1
InChIInChI=1S/C20H21N3O4S/c1-14-17(18-7-2-3-8-19(18)22-14)11-12-21-28(26,27)16-6-4-5-15(13-16)9-10-20(24)23-25/h2-10,13,21-22,25H,11-12H2,1H3,(H,23,24)/b10-9+
InChIKeyPDNOQCXGBAEPEF-MDZDMXLPSA-N
XLogP2.52
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[3-[2-(2-methyl-1H-indol-3-yl)ethylsulfamoyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[3-[2-(2-methyl-1H-indol-3-yl)ethylsulfamoyl]phenyl]prop-2-enamide (CID 118712703) is (E)-N-hydroxy-3-[3-[2-(2-methyl-1H-indol-3-yl)ethylsulfamoyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[3-[2-(2-methyl-1H-indol-3-yl)ethylsulfamoyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[3-[2-(2-methyl-1H-indol-3-yl)ethylsulfamoyl]phenyl]prop-2-enamide is Cc1[nH]c2ccccc2c1CCNS(=O)(=O)c1cccc(/C=C/C(=O)NO)c1.
What is the InChIKey of (E)-N-hydroxy-3-[3-[2-(2-methyl-1H-indol-3-yl)ethylsulfamoyl]phenyl]prop-2-enamide?
The InChIKey is PDNOQCXGBAEPEF-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-14-17(18-7-2-3-8-19(18)22-14)11-12-21-28(26,27)16-6-4-5-15(13-16)9-10-20(24)23-25/h2-10,13,21-22,25H,11-12H2,1H3,(H,23,24)/b10-9+.
What are the key properties of (E)-N-hydroxy-3-[3-[2-(2-methyl-1H-indol-3-yl)ethylsulfamoyl]phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[3-[2-(2-methyl-1H-indol-3-yl)ethylsulfamoyl]phenyl]prop-2-enamide has a molecular weight of 399.47 g/mol, XLogP of 2.52, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[3-[2-(2-methyl-1H-indol-3-yl)ethylsulfamoyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118712703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).