2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide

C25H22BrN3O3S — CID 100790630

IUPAC2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide
SMILESN#CC1(c2ccc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C25H22BrN3O3S/c26-21-8-12-23(13-9-21)33(31,32)29(16-19-4-2-1-3-5-19)17-24(30)28-22-10-6-20(7-11-22)25(18-27)14-15-25/h1-13H,14-17H2,(H,28,30)
InChIKeyCZVRDXCGXUSDIM-UHFFFAOYSA-N
MW524.44 g/mol
LogP4.83
Rot. Bonds8

About 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide

2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide (PubChem CID 100790630) has the molecular formula C25H22BrN3O3S and a molecular weight of 524.44 g/mol. Its IUPAC name is 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide
PubChem CID100790630
Molecular FormulaC25H22BrN3O3S
Molecular Weight524.44 g/mol
Exact Mass523.06
IUPAC Name2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide
SMILESN#CC1(c2ccc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccc(Br)cc3)cc2)CC1
InChIInChI=1S/C25H22BrN3O3S/c26-21-8-12-23(13-9-21)33(31,32)29(16-19-4-2-1-3-5-19)17-24(30)28-22-10-6-20(7-11-22)25(18-27)14-15-25/h1-13H,14-17H2,(H,28,30)
InChIKeyCZVRDXCGXUSDIM-UHFFFAOYSA-N
XLogP4.83
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.44
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-chlorophenyl)sulfonyl-[(2-methylphenyl)methyl]amino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide
CID 100793886
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-(3-fluorophenyl)acetamide
CID 1329355
2-[benzenesulfonyl(benzyl)amino]-N-(4-methylphenyl)acetamide
CID 2854852
2-[benzyl-(4-fluorophenyl)sulfonylamino]-N-phenylacetamide
CID 23913704
N-(4-acetamidophenyl)-2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126083352
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide
CID 100792366
2-[4-[benzenesulfonyl(methyl)amino]phenyl]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide
CID 100787409
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-ethylacetamide
CID 3136902
ethyl 1-[4-[[2-[benzyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]phenyl]cyclopropane-1-carboxylate
CID 100790947
2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-(4-phenoxyphenyl)acetamide
CID 126213007
2-[benzyl-(4-bromophenyl)sulfonylamino]acetate
CID 7317037
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-(4-iodophenyl)acetamide
CID 1209132

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide?
The IUPAC name of 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide (CID 100790630) is 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide.
What is the SMILES notation for 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide?
The canonical SMILES for 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide is N#CC1(c2ccc(NC(=O)CN(Cc3ccccc3)S(=O)(=O)c3ccc(Br)cc3)cc2)CC1.
What is the InChIKey of 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide?
The InChIKey is CZVRDXCGXUSDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O3S/c26-21-8-12-23(13-9-21)33(31,32)29(16-19-4-2-1-3-5-19)17-24(30)28-22-10-6-20(7-11-22)25(18-27)14-15-25/h1-13H,14-17H2,(H,28,30).
What are the key properties of 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide?
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide has a molecular weight of 524.44 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide is sourced from PubChem (CID 100790630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).