N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide

C20H25N3O7S — CID 110517640

IUPACN-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
SMILESCCCOc1c(OC)cc(/C=N/NS(=O)(=O)c2ccc(OC(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H25N3O7S/c1-5-10-29-20-18(23(24)25)11-15(12-19(20)28-4)13-21-22-31(26,27)17-8-6-16(7-9-17)30-14(2)3/h6-9,11-14,22H,5,10H2,1-4H3/b21-13+
InChIKeyNBCJGCRJQIUMPD-FYJGNVAPSA-N
MW451.50 g/mol
LogP3.49
Rot. Bonds11

About N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide

N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide (PubChem CID 110517640) has the molecular formula C20H25N3O7S and a molecular weight of 451.50 g/mol. Its IUPAC name is N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
PubChem CID110517640
Molecular FormulaC20H25N3O7S
Molecular Weight451.50 g/mol
Exact Mass451.14
IUPAC NameN-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
SMILESCCCOc1c(OC)cc(/C=N/NS(=O)(=O)c2ccc(OC(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H25N3O7S/c1-5-10-29-20-18(23(24)25)11-15(12-19(20)28-4)13-21-22-31(26,27)17-8-6-16(7-9-17)30-14(2)3/h6-9,11-14,22H,5,10H2,1-4H3/b21-13+
InChIKeyNBCJGCRJQIUMPD-FYJGNVAPSA-N
XLogP3.49
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517629
4-fluoro-N-[(E)-(3-methoxy-5-nitro-4-pentoxyphenyl)methylideneamino]benzenesulfonamide
CID 110516374
N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516378
N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517653
N-[(E)-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110509605
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517624
N-[(E)-(3-ethoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3-nitrobenzenesulfonamide
CID 110517324
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517739
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110504876
N-[(E)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-methoxyaniline
CID 110508970
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-3,4-dimethylaniline
CID 110505013

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide?
The IUPAC name of N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide (CID 110517640) is N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide is CCCOc1c(OC)cc(/C=N/NS(=O)(=O)c2ccc(OC(C)C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide?
The InChIKey is NBCJGCRJQIUMPD-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H25N3O7S/c1-5-10-29-20-18(23(24)25)11-15(12-19(20)28-4)13-21-22-31(26,27)17-8-6-16(7-9-17)30-14(2)3/h6-9,11-14,22H,5,10H2,1-4H3/b21-13+.
What are the key properties of N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide?
N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide has a molecular weight of 451.50 g/mol, XLogP of 3.49, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 110517640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).