N-[(4-bromophenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide

C18H20BrN3O3S — CID 3900698

IUPACN-[(4-bromophenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide
SMILESCS(=O)(=O)N(CCc1ccccc1)CC(=O)NN=Cc1ccc(Br)cc1
InChIInChI=1S/C18H20BrN3O3S/c1-26(24,25)22(12-11-15-5-3-2-4-6-15)14-18(23)21-20-13-16-7-9-17(19)10-8-16/h2-10,13H,11-12,14H2,1H3,(H,21,23)
InChIKeyRWAJHXYEPKFECS-UHFFFAOYSA-N
MW438.35 g/mol
LogP2.40
Rot. Bonds8

About N-[(4-bromophenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide

N-[(4-bromophenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide (PubChem CID 3900698) has the molecular formula C18H20BrN3O3S and a molecular weight of 438.35 g/mol. Its IUPAC name is N-[(4-bromophenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide
PubChem CID3900698
Molecular FormulaC18H20BrN3O3S
Molecular Weight438.35 g/mol
Exact Mass437.04
IUPAC NameN-[(4-bromophenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide
SMILESCS(=O)(=O)N(CCc1ccccc1)CC(=O)NN=Cc1ccc(Br)cc1
InChIInChI=1S/C18H20BrN3O3S/c1-26(24,25)22(12-11-15-5-3-2-4-6-15)14-18(23)21-20-13-16-7-9-17(19)10-8-16/h2-10,13H,11-12,14H2,1H3,(H,21,23)
InChIKeyRWAJHXYEPKFECS-UHFFFAOYSA-N
XLogP2.40
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.35
LogP ≤ 52.40
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

2-[methylsulfonyl(2-phenylethyl)amino]-N-[(4-nitrophenyl)methylideneamino]acetamide
CID 4045185
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-ethoxyphenyl)methylideneamino]acetamide
CID 98083596
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide
CID 135842449
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136916324
methyl 4-[(Z)-[[2-[benzenesulfonyl(2-phenylethyl)amino]acetyl]hydrazinylidene]methyl]benzoate
CID 92511490
N-[(Z)-(4-fluorophenyl)methylideneamino]-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 94845794
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide
CID 98106971
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
CID 6068631
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 98060566
N-[(Z)-(4-bromophenyl)methylideneamino]-2-(2-chloro-N-methylsulfonylanilino)acetamide
CID 92684863
2-(N-methylsulfonylanilino)-N-[(E)-[4-[(E)-[[2-(N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 16761126
2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 94847348

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide?
The IUPAC name of N-[(4-bromophenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide (CID 3900698) is N-[(4-bromophenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide.
What is the SMILES notation for N-[(4-bromophenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide?
The canonical SMILES for N-[(4-bromophenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide is CS(=O)(=O)N(CCc1ccccc1)CC(=O)NN=Cc1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide?
The InChIKey is RWAJHXYEPKFECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3S/c1-26(24,25)22(12-11-15-5-3-2-4-6-15)14-18(23)21-20-13-16-7-9-17(19)10-8-16/h2-10,13H,11-12,14H2,1H3,(H,21,23).
What are the key properties of N-[(4-bromophenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide?
N-[(4-bromophenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide has a molecular weight of 438.35 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methylideneamino]-2-[methylsulfonyl(2-phenylethyl)amino]acetamide is sourced from PubChem (CID 3900698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).