N-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-bromobenzenesulfonamide

C22H22BrN3O2S — CID 4237783

IUPACN-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-bromobenzenesulfonamide
SMILESCCN(Cc1ccccc1)c1ccc(C=NNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H22BrN3O2S/c1-2-26(17-19-6-4-3-5-7-19)21-12-8-18(9-13-21)16-24-25-29(27,28)22-14-10-20(23)11-15-22/h3-16,25H,2,17H2,1H3
InChIKeyDCTGBEGSFMSKMZ-UHFFFAOYSA-N
MW472.41 g/mol
LogP4.79
Rot. Bonds8

About N-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-bromobenzenesulfonamide

N-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-bromobenzenesulfonamide (PubChem CID 4237783) has the molecular formula C22H22BrN3O2S and a molecular weight of 472.41 g/mol. Its IUPAC name is N-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-bromobenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-bromobenzenesulfonamide
PubChem CID4237783
Molecular FormulaC22H22BrN3O2S
Molecular Weight472.41 g/mol
Exact Mass471.06
IUPAC NameN-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-bromobenzenesulfonamide
SMILESCCN(Cc1ccccc1)c1ccc(C=NNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H22BrN3O2S/c1-2-26(17-19-6-4-3-5-7-19)21-12-8-18(9-13-21)16-24-25-29(27,28)22-14-10-20(23)11-15-22/h3-16,25H,2,17H2,1H3
InChIKeyDCTGBEGSFMSKMZ-UHFFFAOYSA-N
XLogP4.79
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 54.79
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

N-[(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-ethoxybenzenesulfonamide
CID 110516650
N-[(E)-[4-(diethylamino)phenyl]methylideneamino]benzenesulfonamide
CID 5335146
N-[(Z)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-2-phenylacetamide
CID 110515251
N-benzyl-4-[(benzylhydrazinylidene)methyl]-N-ethylaniline
CID 110839639
N-[[4-(dimethylamino)phenyl]methylideneamino]benzenesulfonamide
CID 872082
N-[[4-(N-phenylanilino)phenyl]methylideneamino]benzenesulfonamide
CID 3660828
methyl N-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]carbamate
CID 2361352
N-[(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-(diethylamino)benzamide
CID 6900909
N-[[4-[benzyl(ethyl)amino]phenyl]methylidene]hydroxylamine
CID 2394003
[(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]thiourea
CID 6902327
N-[(4-bromophenyl)methyl]-N-ethylaniline
CID 60683468
N-[(Z)-benzylideneamino]-4-[2-[4-[[(Z)-benzylideneamino]sulfamoyl]phenyl]ethyl]benzenesulfonamide
CID 125114108

Frequently Asked Questions

What is the IUPAC name of N-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-bromobenzenesulfonamide?
The IUPAC name of N-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-bromobenzenesulfonamide (CID 4237783) is N-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-bromobenzenesulfonamide.
What is the SMILES notation for N-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-bromobenzenesulfonamide?
The canonical SMILES for N-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-bromobenzenesulfonamide is CCN(Cc1ccccc1)c1ccc(C=NNS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of N-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-bromobenzenesulfonamide?
The InChIKey is DCTGBEGSFMSKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O2S/c1-2-26(17-19-6-4-3-5-7-19)21-12-8-18(9-13-21)16-24-25-29(27,28)22-14-10-20(23)11-15-22/h3-16,25H,2,17H2,1H3.
What are the key properties of N-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-bromobenzenesulfonamide?
N-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-bromobenzenesulfonamide has a molecular weight of 472.41 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-4-bromobenzenesulfonamide is sourced from PubChem (CID 4237783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).