N-[1-(3-bromophenyl)ethylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide

C22H19BrN4O5S — CID 4666294

IUPACN-[1-(3-bromophenyl)ethylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
SMILESCC(=NNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])c1cccc(Br)c1
InChIInChI=1S/C22H19BrN4O5S/c1-16(17-8-7-9-18(23)14-17)24-25-22(28)15-26(19-10-3-2-4-11-19)33(31,32)21-13-6-5-12-20(21)27(29)30/h2-14H,15H2,1H3,(H,25,28)
InChIKeyPTLFVBIJJKUSFZ-UHFFFAOYSA-N
MW531.39 g/mol
LogP4.09
Rot. Bonds8

About N-[1-(3-bromophenyl)ethylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide

N-[1-(3-bromophenyl)ethylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide (PubChem CID 4666294) has the molecular formula C22H19BrN4O5S and a molecular weight of 531.39 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
PubChem CID4666294
Molecular FormulaC22H19BrN4O5S
Molecular Weight531.39 g/mol
Exact Mass530.03
IUPAC NameN-[1-(3-bromophenyl)ethylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
SMILESCC(=NNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])c1cccc(Br)c1
InChIInChI=1S/C22H19BrN4O5S/c1-16(17-8-7-9-18(23)14-17)24-25-22(28)15-26(19-10-3-2-4-11-19)33(31,32)21-13-6-5-12-20(21)27(29)30/h2-14H,15H2,1H3,(H,25,28)
InChIKeyPTLFVBIJJKUSFZ-UHFFFAOYSA-N
XLogP4.09
TPSA121.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.39
LogP ≤ 54.09
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-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[(Z)-1-(3-bromophenyl)ethylideneamino]acetamide
CID 124542764
methyl 2-(3-bromo-N-(2-nitrophenyl)sulfonylanilino)acetate
CID 50890942
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 124525683
N,N-diethyl-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 30173681
N-[(E)-(2,6-dichlorophenyl)methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 43879296
N-[(Z)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 98060228
N-(cyclododecylideneamino)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 2854777
4-[(Z)-[[2-(N-(2-nitrophenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
CID 28588777
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]acetamide
CID 126033834
N-(2,6-difluorophenyl)-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 2209477
N-[(Z)-(4-nitrophenyl)methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 28588758
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 98060243

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[1-(3-bromophenyl)ethylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide (CID 4666294) is N-[1-(3-bromophenyl)ethylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[1-(3-bromophenyl)ethylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[1-(3-bromophenyl)ethylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide is CC(=NNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
The InChIKey is PTLFVBIJJKUSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O5S/c1-16(17-8-7-9-18(23)14-17)24-25-22(28)15-26(19-10-3-2-4-11-19)33(31,32)21-13-6-5-12-20(21)27(29)30/h2-14H,15H2,1H3,(H,25,28).
What are the key properties of N-[1-(3-bromophenyl)ethylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide?
N-[1-(3-bromophenyl)ethylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide has a molecular weight of 531.39 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethylideneamino]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 4666294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).