N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2,4-dimethylbenzenesulfonamide

C19H23N3O6S — CID 110517815

IUPACN-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2,4-dimethylbenzenesulfonamide
SMILESCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2C)cc([N+](=O)[O-])c1OC(C)C
InChIInChI=1S/C19H23N3O6S/c1-12(2)28-19-16(22(23)24)9-15(10-17(19)27-5)11-20-21-29(25,26)18-7-6-13(3)8-14(18)4/h6-12,21H,1-5H3/b20-11+
InChIKeyRTAGYPPJUHHSJW-RGVLZGJSSA-N
MW421.48 g/mol
LogP3.32
Rot. Bonds8

About N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2,4-dimethylbenzenesulfonamide

N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2,4-dimethylbenzenesulfonamide (PubChem CID 110517815) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2,4-dimethylbenzenesulfonamide
PubChem CID110517815
Molecular FormulaC19H23N3O6S
Molecular Weight421.48 g/mol
Exact Mass421.13
IUPAC NameN-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2,4-dimethylbenzenesulfonamide
SMILESCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2C)cc([N+](=O)[O-])c1OC(C)C
InChIInChI=1S/C19H23N3O6S/c1-12(2)28-19-16(22(23)24)9-15(10-17(19)27-5)11-20-21-29(25,26)18-7-6-13(3)8-14(18)4/h6-12,21H,1-5H3/b20-11+
InChIKeyRTAGYPPJUHHSJW-RGVLZGJSSA-N
XLogP3.32
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(3,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517643
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517640
N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 6134725
2-methoxy-N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-5-methylbenzenesulfonamide
CID 110518061
1-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(2-methylphenyl)urea
CID 110533308
3-chloro-N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]aniline
CID 110840312
1-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-phenylurea
CID 110508811
N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516378
5-tert-butyl-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-methylbenzenesulfonamide
CID 136789476
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
CID 136873511
N-[(Z)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxyphenyl)acetamide
CID 110515419
N-[(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841639

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2,4-dimethylbenzenesulfonamide (CID 110517815) is N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2,4-dimethylbenzenesulfonamide is COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2C)cc([N+](=O)[O-])c1OC(C)C.
What is the InChIKey of N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2,4-dimethylbenzenesulfonamide?
The InChIKey is RTAGYPPJUHHSJW-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-12(2)28-19-16(22(23)24)9-15(10-17(19)27-5)11-20-21-29(25,26)18-7-6-13(3)8-14(18)4/h6-12,21H,1-5H3/b20-11+.
What are the key properties of N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2,4-dimethylbenzenesulfonamide?
N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2,4-dimethylbenzenesulfonamide has a molecular weight of 421.48 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methoxy-5-nitro-4-propan-2-yloxyphenyl)methylideneamino]-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 110517815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).