N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide

C22H19N3O4S — CID 135921045

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccc(/N=C/c3c(O)ccc4ccccc34)cc2)c1C
InChIInChI=1S/C22H19N3O4S/c1-14-15(2)24-29-22(14)25-30(27,28)18-10-8-17(9-11-18)23-13-20-19-6-4-3-5-16(19)7-12-21(20)26/h3-13,25-26H,1-2H3/b23-13+
InChIKeyDIPFYNMWLXTQDM-YDZHTSKRSA-N
MW421.48 g/mol
LogP4.70
Rot. Bonds5

About N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide

N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide (PubChem CID 135921045) has the molecular formula C22H19N3O4S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide
PubChem CID135921045
Molecular FormulaC22H19N3O4S
Molecular Weight421.48 g/mol
Exact Mass421.11
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide
SMILESCc1noc(NS(=O)(=O)c2ccc(/N=C/c3c(O)ccc4ccccc34)cc2)c1C
InChIInChI=1S/C22H19N3O4S/c1-14-15(2)24-29-22(14)25-30(27,28)18-10-8-17(9-11-18)23-13-20-19-6-4-3-5-16(19)7-12-21(20)26/h3-13,25-26H,1-2H3/b23-13+
InChIKeyDIPFYNMWLXTQDM-YDZHTSKRSA-N
XLogP4.70
TPSA104.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide (CID 135921045) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide is Cc1noc(NS(=O)(=O)c2ccc(/N=C/c3c(O)ccc4ccccc34)cc2)c1C.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide?
The InChIKey is DIPFYNMWLXTQDM-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H19N3O4S/c1-14-15(2)24-29-22(14)25-30(27,28)18-10-8-17(9-11-18)23-13-20-19-6-4-3-5-16(19)7-12-21(20)26/h3-13,25-26H,1-2H3/b23-13+.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide has a molecular weight of 421.48 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[(2-hydroxynaphthalen-1-yl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 135921045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).