N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide

C25H26BrN3O5S — CID 126118616

IUPACN-[(Z)-(2-bromophenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N/N=C\c2ccccc2Br)cc1OC
InChIInChI=1S/C25H26BrN3O5S/c1-33-23-13-12-21(16-24(23)34-2)35(31,32)29(15-14-19-8-4-3-5-9-19)18-25(30)28-27-17-20-10-6-7-11-22(20)26/h3-13,16-17H,14-15,18H2,1-2H3,(H,28,30)/b27-17-
InChIKeyBOGQHKUGCXTBEU-PKAZHMFMSA-N
MW560.47 g/mol
LogP3.85
Rot. Bonds11

About N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide

N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide (PubChem CID 126118616) has the molecular formula C25H26BrN3O5S and a molecular weight of 560.47 g/mol. Its IUPAC name is N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide.

Molecular Properties

Compound NameN-[(Z)-(2-bromophenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
PubChem CID126118616
Molecular FormulaC25H26BrN3O5S
Molecular Weight560.47 g/mol
Exact Mass559.08
IUPAC NameN-[(Z)-(2-bromophenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N/N=C\c2ccccc2Br)cc1OC
InChIInChI=1S/C25H26BrN3O5S/c1-33-23-13-12-21(16-24(23)34-2)35(31,32)29(15-14-19-8-4-3-5-9-19)18-25(30)28-27-17-20-10-6-7-11-22(20)26/h3-13,16-17H,14-15,18H2,1-2H3,(H,28,30)/b27-17-
InChIKeyBOGQHKUGCXTBEU-PKAZHMFMSA-N
XLogP3.85
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.47
LogP ≤ 53.85
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

2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(3-methylphenyl)methylideneamino]acetamide
CID 6182027
N-[(Z)-(2-methoxyphenyl)methylideneamino]-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 94847336
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 92511766
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 92511648
N-[(E)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 98093782
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 92511644
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 126126793
2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylideneamino]acetamide
CID 126005766
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 136916324
2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(Z)-naphthalen-1-ylmethylideneamino]acetamide
CID 94847351
N-[(2-methoxyphenyl)methylideneamino]-2-[2-phenylethyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 3895757
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
CID 92511756

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide?
The IUPAC name of N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide (CID 126118616) is N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide.
What is the SMILES notation for N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide?
The canonical SMILES for N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide is COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N/N=C\c2ccccc2Br)cc1OC.
What is the InChIKey of N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide?
The InChIKey is BOGQHKUGCXTBEU-PKAZHMFMSA-N. The full InChI is InChI=1S/C25H26BrN3O5S/c1-33-23-13-12-21(16-24(23)34-2)35(31,32)29(15-14-19-8-4-3-5-9-19)18-25(30)28-27-17-20-10-6-7-11-22(20)26/h3-13,16-17H,14-15,18H2,1-2H3,(H,28,30)/b27-17-.
What are the key properties of N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide?
N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide has a molecular weight of 560.47 g/mol, XLogP of 3.85, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide is sourced from PubChem (CID 126118616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).