4-bromo-N-[(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]benzenesulfonamide

C17H19BrN2O3S — CID 9120965

IUPAC4-bromo-N-[(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]benzenesulfonamide
SMILESCOc1ccc(CC/C(C)=N\NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H19BrN2O3S/c1-13(3-4-14-5-9-16(23-2)10-6-14)19-20-24(21,22)17-11-7-15(18)8-12-17/h5-12,20H,3-4H2,1-2H3/b19-13-
InChIKeyNDUUQTTXYGBOEI-UYRXBGFRSA-N
MW411.32 g/mol
LogP3.74
Rot. Bonds7

About 4-bromo-N-[(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]benzenesulfonamide

4-bromo-N-[(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]benzenesulfonamide (PubChem CID 9120965) has the molecular formula C17H19BrN2O3S and a molecular weight of 411.32 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]benzenesulfonamide
PubChem CID9120965
Molecular FormulaC17H19BrN2O3S
Molecular Weight411.32 g/mol
Exact Mass410.03
IUPAC Name4-bromo-N-[(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]benzenesulfonamide
SMILESCOc1ccc(CC/C(C)=N\NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C17H19BrN2O3S/c1-13(3-4-14-5-9-16(23-2)10-6-14)19-20-24(21,22)17-11-7-15(18)8-12-17/h5-12,20H,3-4H2,1-2H3/b19-13-
InChIKeyNDUUQTTXYGBOEI-UYRXBGFRSA-N
XLogP3.74
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 53.74
H-Bond Donors ≤ 51
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

4-ethoxy-N-[1-(4-methoxyphenyl)propan-2-ylideneamino]benzenesulfonamide
CID 4279962
4-bromo-N-[1-(6-methoxynaphthalen-2-yl)ethylideneamino]benzenesulfonamide
CID 3925592
N-[4-[(4-bromophenyl)sulfamoyl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 92673900
N-(4-methoxyphenyl)-3-[4-(methylsulfamoyl)phenyl]propanamide
CID 27228930
3-(4-bromophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593413
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 4815524
4-[[(4-bromophenyl)sulfonylamino]methyl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 20854229
4-ethoxy-N-(5-methylhexan-2-ylideneamino)benzenesulfonamide
CID 3450760
4-[(2Z)-2-[4-(4-methoxyphenyl)butan-2-ylidene]hydrazinyl]benzoic acid
CID 9012740
4-bromo-N-[(E)-1-(3,4,5-trimethoxyphenyl)ethylideneamino]benzenesulfonamide
CID 6052627
N-[(Z)-1-(4-bromo-1-ethylpyrazol-3-yl)ethylideneamino]-4-methoxybenzenesulfonamide
CID 40655707
4-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 110316621

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]benzenesulfonamide (CID 9120965) is 4-bromo-N-[(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]benzenesulfonamide is COc1ccc(CC/C(C)=N\NS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-bromo-N-[(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]benzenesulfonamide?
The InChIKey is NDUUQTTXYGBOEI-UYRXBGFRSA-N. The full InChI is InChI=1S/C17H19BrN2O3S/c1-13(3-4-14-5-9-16(23-2)10-6-14)19-20-24(21,22)17-11-7-15(18)8-12-17/h5-12,20H,3-4H2,1-2H3/b19-13-.
What are the key properties of 4-bromo-N-[(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]benzenesulfonamide?
4-bromo-N-[(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]benzenesulfonamide has a molecular weight of 411.32 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]benzenesulfonamide is sourced from PubChem (CID 9120965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).