2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide

C23H20BrClN4O5S — CID 126376798

IUPAC2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide
SMILESO=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N/N=C\c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C23H20BrClN4O5S/c24-19-6-9-21(10-7-19)35(33,34)28(13-12-17-4-2-1-3-5-17)16-23(30)27-26-15-18-14-20(29(31)32)8-11-22(18)25/h1-11,14-15H,12-13,16H2,(H,27,30)/b26-15-
InChIKeyLVXZAVSXWSNYAP-YSMPRRRNSA-N
MW579.86 g/mol
LogP4.39
Rot. Bonds10

About 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide

2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 126376798) has the molecular formula C23H20BrClN4O5S and a molecular weight of 579.86 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide
PubChem CID126376798
Molecular FormulaC23H20BrClN4O5S
Molecular Weight579.86 g/mol
Exact Mass578.00
IUPAC Name2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide
SMILESO=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N/N=C\c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C23H20BrClN4O5S/c24-19-6-9-21(10-7-19)35(33,34)28(13-12-17-4-2-1-3-5-17)16-23(30)27-26-15-18-14-20(29(31)32)8-11-22(18)25/h1-11,14-15H,12-13,16H2,(H,27,30)/b26-15-
InChIKeyLVXZAVSXWSNYAP-YSMPRRRNSA-N
XLogP4.39
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.86
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
CID 6068631
N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-2-[(4-chlorophenyl)sulfonyl-[(2,6-dichlorophenyl)methyl]amino]acetamide
CID 126372619
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]acetamide
CID 98060566
2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 94847348
N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 98060601
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98060562
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 98105346
N-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-2-(N-methylsulfonylanilino)acetamide
CID 6876829
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-ethoxyphenyl)methylideneamino]acetamide
CID 98083596
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136916324
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(2-phenylethyl)amino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide
CID 3525723
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-[(2-chloro-5-nitrophenyl)methylideneamino]acetamide
CID 1421331

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide (CID 126376798) is 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide is O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N/N=C\c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is LVXZAVSXWSNYAP-YSMPRRRNSA-N. The full InChI is InChI=1S/C23H20BrClN4O5S/c24-19-6-9-21(10-7-19)35(33,34)28(13-12-17-4-2-1-3-5-17)16-23(30)27-26-15-18-14-20(29(31)32)8-11-22(18)25/h1-11,14-15H,12-13,16H2,(H,27,30)/b26-15-.
What are the key properties of 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide?
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 579.86 g/mol, XLogP of 4.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 126376798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).