N-[(E)-1-(7H-benzo[h]phenoxazin-9-yl)ethylideneamino]-4-methylbenzenesulfinamide

C25H21N3O2S — CID 170632650

IUPACN-[(E)-1-(7H-benzo[h]phenoxazin-9-yl)ethylideneamino]-4-methylbenzenesulfinamide
SMILESC/C(=N\NS(=O)c1ccc(C)cc1)c1ccc2c(c1)Nc1ccc3ccccc3c1O2
InChIInChI=1S/C25H21N3O2S/c1-16-7-11-20(12-8-16)31(29)28-27-17(2)19-10-14-24-23(15-19)26-22-13-9-18-5-3-4-6-21(18)25(22)30-24/h3-15,26,28H,1-2H3/b27-17+
InChIKeyIRAXENRPJSRBME-WPWMEQJKSA-N
MW427.53 g/mol
LogP6.03
Rot. Bonds4

About N-[(E)-1-(7H-benzo[h]phenoxazin-9-yl)ethylideneamino]-4-methylbenzenesulfinamide

N-[(E)-1-(7H-benzo[h]phenoxazin-9-yl)ethylideneamino]-4-methylbenzenesulfinamide (PubChem CID 170632650) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[(E)-1-(7H-benzo[h]phenoxazin-9-yl)ethylideneamino]-4-methylbenzenesulfinamide.

Molecular Properties

Compound NameN-[(E)-1-(7H-benzo[h]phenoxazin-9-yl)ethylideneamino]-4-methylbenzenesulfinamide
PubChem CID170632650
Molecular FormulaC25H21N3O2S
Molecular Weight427.53 g/mol
Exact Mass427.14
IUPAC NameN-[(E)-1-(7H-benzo[h]phenoxazin-9-yl)ethylideneamino]-4-methylbenzenesulfinamide
SMILESC/C(=N\NS(=O)c1ccc(C)cc1)c1ccc2c(c1)Nc1ccc3ccccc3c1O2
InChIInChI=1S/C25H21N3O2S/c1-16-7-11-20(12-8-16)31(29)28-27-17(2)19-10-14-24-23(15-19)26-22-13-9-18-5-3-4-6-21(18)25(22)30-24/h3-15,26,28H,1-2H3/b27-17+
InChIKeyIRAXENRPJSRBME-WPWMEQJKSA-N
XLogP6.03
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-1-(2-ethyl-6-methylphenyl)ethylideneamino]-4-methylbenzenesulfinamide
CID 170607634
N-(4-methylphenyl)-2,3-dihydro-1H-benzo[f]chromen-3-amine
CID 146020912
2-(4-methylanilino)-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]acetamide
CID 9035669
N-[1-(4-methylphenyl)ethylideneamino]-2-(naphthalen-1-ylamino)acetamide
CID 5099377
ethane;3-(4-methylphenyl)phenanthrene
CID 142353065
1-(4-methylphenyl)-3-(1-naphthalen-2-ylethylideneamino)thiourea
CID 789157
9-methyl-7H-benzo[c]xanthene-7-carbaldehyde
CID 175020806
1-benzo[e][1,3]benzothiazol-2-yl-3-[(E)-1-(4-methylphenyl)ethylideneamino]urea
CID 25197931
2-anilino-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]acetamide
CID 9035563
(2R)-N-[(Z)-1-(4-methylphenyl)ethylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 5390539
6-[(Z)-N-(2-chloroanilino)-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
CID 9211664
2-methyl-1-[(E)-1-phenanthren-3-ylethylideneamino]guanidine;hydrochloride
CID 54611026

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(7H-benzo[h]phenoxazin-9-yl)ethylideneamino]-4-methylbenzenesulfinamide?
The IUPAC name of N-[(E)-1-(7H-benzo[h]phenoxazin-9-yl)ethylideneamino]-4-methylbenzenesulfinamide (CID 170632650) is N-[(E)-1-(7H-benzo[h]phenoxazin-9-yl)ethylideneamino]-4-methylbenzenesulfinamide.
What is the SMILES notation for N-[(E)-1-(7H-benzo[h]phenoxazin-9-yl)ethylideneamino]-4-methylbenzenesulfinamide?
The canonical SMILES for N-[(E)-1-(7H-benzo[h]phenoxazin-9-yl)ethylideneamino]-4-methylbenzenesulfinamide is C/C(=N\NS(=O)c1ccc(C)cc1)c1ccc2c(c1)Nc1ccc3ccccc3c1O2.
What is the InChIKey of N-[(E)-1-(7H-benzo[h]phenoxazin-9-yl)ethylideneamino]-4-methylbenzenesulfinamide?
The InChIKey is IRAXENRPJSRBME-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H21N3O2S/c1-16-7-11-20(12-8-16)31(29)28-27-17(2)19-10-14-24-23(15-19)26-22-13-9-18-5-3-4-6-21(18)25(22)30-24/h3-15,26,28H,1-2H3/b27-17+.
What are the key properties of N-[(E)-1-(7H-benzo[h]phenoxazin-9-yl)ethylideneamino]-4-methylbenzenesulfinamide?
N-[(E)-1-(7H-benzo[h]phenoxazin-9-yl)ethylideneamino]-4-methylbenzenesulfinamide has a molecular weight of 427.53 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(7H-benzo[h]phenoxazin-9-yl)ethylideneamino]-4-methylbenzenesulfinamide is sourced from PubChem (CID 170632650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).