N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-(4-methylphenyl)sulfonylformamide

C19H19N3O4S — CID 4895695

IUPACN-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-(4-methylphenyl)sulfonylformamide
SMILESCc1ccc(S(=O)(=O)C(=O)N(C)c2ccc3c(c2)nc2n3CCOC2)cc1
InChIInChI=1S/C19H19N3O4S/c1-13-3-6-15(7-4-13)27(24,25)19(23)21(2)14-5-8-17-16(11-14)20-18-12-26-10-9-22(17)18/h3-8,11H,9-10,12H2,1-2H3
InChIKeySCWCWLPXXFCDBR-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.91
Rot. Bonds2

About N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-(4-methylphenyl)sulfonylformamide

N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-(4-methylphenyl)sulfonylformamide (PubChem CID 4895695) has the molecular formula C19H19N3O4S and a molecular weight of 385.45 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-(4-methylphenyl)sulfonylformamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-(4-methylphenyl)sulfonylformamide
PubChem CID4895695
Molecular FormulaC19H19N3O4S
Molecular Weight385.45 g/mol
Exact Mass385.11
IUPAC NameN-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-(4-methylphenyl)sulfonylformamide
SMILESCc1ccc(S(=O)(=O)C(=O)N(C)c2ccc3c(c2)nc2n3CCOC2)cc1
InChIInChI=1S/C19H19N3O4S/c1-13-3-6-15(7-4-13)27(24,25)19(23)21(2)14-5-8-17-16(11-14)20-18-12-26-10-9-22(17)18/h3-8,11H,9-10,12H2,1-2H3
InChIKeySCWCWLPXXFCDBR-UHFFFAOYSA-N
XLogP2.91
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-(4-methylphenyl)sulfonylformamide?
The IUPAC name of N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-(4-methylphenyl)sulfonylformamide (CID 4895695) is N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-(4-methylphenyl)sulfonylformamide.
What is the SMILES notation for N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-(4-methylphenyl)sulfonylformamide?
The canonical SMILES for N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-(4-methylphenyl)sulfonylformamide is Cc1ccc(S(=O)(=O)C(=O)N(C)c2ccc3c(c2)nc2n3CCOC2)cc1.
What is the InChIKey of N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-(4-methylphenyl)sulfonylformamide?
The InChIKey is SCWCWLPXXFCDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S/c1-13-3-6-15(7-4-13)27(24,25)19(23)21(2)14-5-8-17-16(11-14)20-18-12-26-10-9-22(17)18/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-(4-methylphenyl)sulfonylformamide?
N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-(4-methylphenyl)sulfonylformamide has a molecular weight of 385.45 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)-N-methyl-1-(4-methylphenyl)sulfonylformamide is sourced from PubChem (CID 4895695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).