N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide

C16H17BrN2O5S — CID 110517434

IUPACN-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(/C=N/NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1Br
InChIInChI=1S/C16H17BrN2O5S/c1-22-14-6-4-11(8-13(14)17)10-18-19-25(20,21)12-5-7-15(23-2)16(9-12)24-3/h4-10,19H,1-3H3/b18-10+
InChIKeyRPNLLXRDVSPRJS-VCHYOVAHSA-N
MW429.29 g/mol
LogP2.79
Rot. Bonds7

About N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide

N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide (PubChem CID 110517434) has the molecular formula C16H17BrN2O5S and a molecular weight of 429.29 g/mol. Its IUPAC name is N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
PubChem CID110517434
Molecular FormulaC16H17BrN2O5S
Molecular Weight429.29 g/mol
Exact Mass428.00
IUPAC NameN-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(/C=N/NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1Br
InChIInChI=1S/C16H17BrN2O5S/c1-22-14-6-4-11(8-13(14)17)10-18-19-25(20,21)12-5-7-15(23-2)16(9-12)24-3/h4-10,19H,1-3H3/b18-10+
InChIKeyRPNLLXRDVSPRJS-VCHYOVAHSA-N
XLogP2.79
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.29
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-(4-ethylphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 110517514
N-[(E)-(3-chloro-4-hydroxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 136873554
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 135873358
N-[(E)-(3-fluorophenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide
CID 110517477
3,4-dimethoxy-N-[(E)-(4-nitrophenyl)methylideneamino]benzenesulfonamide
CID 110517562
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-4-propan-2-yloxybenzenesulfonamide
CID 110517739
3,4-dimethoxy-N-[(E)-(2-methoxyphenyl)methylideneamino]benzenesulfonamide
CID 110517450
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-tert-butyl-2-methylbenzenesulfonamide
CID 110515840
3,4-dimethoxy-N-[(E)-(4-pentoxyphenyl)methylideneamino]benzenesulfonamide
CID 110517554
N-[(E)-(4-methoxy-3-propan-2-yloxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
CID 110517208
3,4-dimethoxy-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110517474
3,4-dimethoxy-N-[(E)-(5-methylfuran-2-yl)methylideneamino]benzenesulfonamide
CID 110517456

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide (CID 110517434) is N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide is COc1ccc(/C=N/NS(=O)(=O)c2ccc(OC)c(OC)c2)cc1Br.
What is the InChIKey of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is RPNLLXRDVSPRJS-VCHYOVAHSA-N. The full InChI is InChI=1S/C16H17BrN2O5S/c1-22-14-6-4-11(8-13(14)17)10-18-19-25(20,21)12-5-7-15(23-2)16(9-12)24-3/h4-10,19H,1-3H3/b18-10+.
What are the key properties of N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide?
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 429.29 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 110517434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).