4-bromo-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzenesulfonamide

C17H19BrN2O5S — CID 6052627

IUPAC4-bromo-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzenesulfonamide
SMILESCOc1cc(/C(C)=N/NS(=O)(=O)c2ccc(Br)cc2)cc(OC)c1OC
InChIInChI=1S/C17H19BrN2O5S/c1-11(12-9-15(23-2)17(25-4)16(10-12)24-3)19-20-26(21,22)14-7-5-13(18)6-8-14/h5-10,20H,1-4H3/b19-11+
InChIKeyUMWNYJIOUZXKHF-YBFXNURJSA-N
MW443.32 g/mol
LogP3.18
Rot. Bonds7

About 4-bromo-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzenesulfonamide

4-bromo-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzenesulfonamide (PubChem CID 6052627) has the molecular formula C17H19BrN2O5S and a molecular weight of 443.32 g/mol. Its IUPAC name is 4-bromo-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzenesulfonamide
PubChem CID6052627
Molecular FormulaC17H19BrN2O5S
Molecular Weight443.32 g/mol
Exact Mass442.02
IUPAC Name4-bromo-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzenesulfonamide
SMILESCOc1cc(/C(C)=N/NS(=O)(=O)c2ccc(Br)cc2)cc(OC)c1OC
InChIInChI=1S/C17H19BrN2O5S/c1-11(12-9-15(23-2)17(25-4)16(10-12)24-3)19-20-26(21,22)14-7-5-13(18)6-8-14/h5-10,20H,1-4H3/b19-11+
InChIKeyUMWNYJIOUZXKHF-YBFXNURJSA-N
XLogP3.18
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.32
LogP ≤ 53.18
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

4-bromo-N-[1-(6-methoxynaphthalen-2-yl)ethylideneamino]benzenesulfonamide
CID 3925592
N-[1-(4-bromophenyl)ethylideneamino]benzenesulfonamide
CID 5000888
4-bromo-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 2692993
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-methylbenzenesulfonamide
CID 6173114
4-bromo-N-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]benzenesulfonamide
CID 9120982
4-bromo-N-[1-[4-(difluoromethoxy)phenyl]ethylideneamino]benzenesulfonamide
CID 3885165
4-bromo-N-[(Z)-1-(2,4-dimethylphenyl)ethylideneamino]benzenesulfonamide
CID 6009587
[(Z)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]urea
CID 6003302
4-bromo-N-[(E)-1-(2,4-dihydroxyphenyl)ethylideneamino]benzenesulfonamide
CID 135679456
4-bromo-N-[(Z)-1-(2,5-dimethylthiophen-3-yl)ethylideneamino]benzenesulfonamide
CID 9120973
4-bromo-N-[(Z)-1-(2,6-difluorophenyl)ethylideneamino]benzenesulfonamide
CID 9120988
4-bromo-N-[1-(2-chlorophenyl)ethylideneamino]benzenesulfonamide
CID 3580337

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzenesulfonamide (CID 6052627) is 4-bromo-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzenesulfonamide is COc1cc(/C(C)=N/NS(=O)(=O)c2ccc(Br)cc2)cc(OC)c1OC.
What is the InChIKey of 4-bromo-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzenesulfonamide?
The InChIKey is UMWNYJIOUZXKHF-YBFXNURJSA-N. The full InChI is InChI=1S/C17H19BrN2O5S/c1-11(12-9-15(23-2)17(25-4)16(10-12)24-3)19-20-26(21,22)14-7-5-13(18)6-8-14/h5-10,20H,1-4H3/b19-11+.
What are the key properties of 4-bromo-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzenesulfonamide?
4-bromo-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzenesulfonamide has a molecular weight of 443.32 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzenesulfonamide is sourced from PubChem (CID 6052627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).