3-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]-methylamino]propanoic acid

C17H21BrN4O8S — CID 90043753

IUPAC3-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1cc(N(CCBr)CCOS(C)(=O)=O)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21BrN4O8S/c1-20(5-3-16(23)24)17(25)13-10-14(12(11-19)9-15(13)22(26)27)21(6-4-18)7-8-30-31(2,28)29/h9-10H,3-8H2,1-2H3,(H,23,24)
InChIKeyZEBMGNBYYRDRJY-UHFFFAOYSA-N
MW521.35 g/mol
LogP1.19
Rot. Bonds12

About 3-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]-methylamino]propanoic acid

3-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]-methylamino]propanoic acid (PubChem CID 90043753) has the molecular formula C17H21BrN4O8S and a molecular weight of 521.35 g/mol. Its IUPAC name is 3-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]-methylamino]propanoic acid
PubChem CID90043753
Molecular FormulaC17H21BrN4O8S
Molecular Weight521.35 g/mol
Exact Mass520.03
IUPAC Name3-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1cc(N(CCBr)CCOS(C)(=O)=O)c(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21BrN4O8S/c1-20(5-3-16(23)24)17(25)13-10-14(12(11-19)9-15(13)22(26)27)21(6-4-18)7-8-30-31(2,28)29/h9-10H,3-8H2,1-2H3,(H,23,24)
InChIKeyZEBMGNBYYRDRJY-UHFFFAOYSA-N
XLogP1.19
TPSA171.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.35
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]amino]butanoic acid
CID 90044487
2-[5-[3-(azepan-1-yl)propylcarbamoyl]-N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate
CID 118461006
2-[N-(2-bromoethyl)-2-cyano-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate
CID 90043910
2-[N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate
CID 141410795
2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate
CID 118460986
2-[5-[2-hydroxyethyl(methyl)carbamoyl]-2-methylsulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate
CID 90044182
5-[bis(2-methylsulfonyloxyethyl)amino]-4-methylsulfonyl-2-nitrobenzoic acid
CID 90043101
2-[bis(2-bromoethyl)amino]-5-nitro-4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile
CID 73295641
2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate
CID 44596198
2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 11179819
2-[N-(2-bromoethyl)-2,4-dinitro-6-(4-phosphonooxybutanoyl)anilino]ethyl methanesulfonate
CID 158022133
2-[N-(2-bromoethyl)-2-ethylsulfonyl-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate
CID 90044563

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]-methylamino]propanoic acid (CID 90043753) is 3-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)c1cc(N(CCBr)CCOS(C)(=O)=O)c(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 3-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]-methylamino]propanoic acid?
The InChIKey is ZEBMGNBYYRDRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O8S/c1-20(5-3-16(23)24)17(25)13-10-14(12(11-19)9-15(13)22(26)27)21(6-4-18)7-8-30-31(2,28)29/h9-10H,3-8H2,1-2H3,(H,23,24).
What are the key properties of 3-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]-methylamino]propanoic acid?
3-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]-methylamino]propanoic acid has a molecular weight of 521.35 g/mol, XLogP of 1.19, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]-methylamino]propanoic acid is sourced from PubChem (CID 90043753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).