N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide

C19H18N4O3S — CID 4963065

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide
SMILES[H]/N=C1\c2ccccc2CN1c1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1
InChIInChI=1S/C19H18N4O3S/c1-12-13(2)21-26-19(12)22-27(24,25)16-9-7-15(8-10-16)23-11-14-5-3-4-6-17(14)18(23)20/h3-10,20,22H,11H2,1-2H3/b20-18+
InChIKeyWVQRGOVUTDQUPK-CZIZESTLSA-N
MW382.45 g/mol
LogP3.44
Rot. Bonds4

About N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide

N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide (PubChem CID 4963065) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide
PubChem CID4963065
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide
SMILES[H]/N=C1\c2ccccc2CN1c1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1
InChIInChI=1S/C19H18N4O3S/c1-12-13(2)21-26-19(12)22-27(24,25)16-9-7-15(8-10-16)23-11-14-5-3-4-6-17(14)18(23)20/h3-10,20,22H,11H2,1-2H3/b20-18+
InChIKeyWVQRGOVUTDQUPK-CZIZESTLSA-N
XLogP3.44
TPSA99.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide (CID 4963065) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide is [H]/N=C1\c2ccccc2CN1c1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide?
The InChIKey is WVQRGOVUTDQUPK-CZIZESTLSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-12-13(2)21-26-19(12)22-27(24,25)16-9-7-15(8-10-16)23-11-14-5-3-4-6-17(14)18(23)20/h3-10,20,22H,11H2,1-2H3/b20-18+.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide has a molecular weight of 382.45 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-(3-imino-1H-isoindol-2-yl)benzenesulfonamide is sourced from PubChem (CID 4963065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).