4-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]amino]butanoic acid

C17H21BrN4O8S — CID 90044487

IUPAC4-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]amino]butanoic acid
SMILESCS(=O)(=O)OCCN(CCBr)c1cc(C(=O)NCCCC(=O)O)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C17H21BrN4O8S/c1-31(28,29)30-8-7-21(6-4-18)14-10-13(15(22(26)27)9-12(14)11-19)17(25)20-5-2-3-16(23)24/h9-10H,2-8H2,1H3,(H,20,25)(H,23,24)
InChIKeyMFRFEYHANRIPKR-UHFFFAOYSA-N
MW521.35 g/mol
LogP1.24
Rot. Bonds13

About 4-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]amino]butanoic acid

4-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]amino]butanoic acid (PubChem CID 90044487) has the molecular formula C17H21BrN4O8S and a molecular weight of 521.35 g/mol. Its IUPAC name is 4-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]amino]butanoic acid
PubChem CID90044487
Molecular FormulaC17H21BrN4O8S
Molecular Weight521.35 g/mol
Exact Mass520.03
IUPAC Name4-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]amino]butanoic acid
SMILESCS(=O)(=O)OCCN(CCBr)c1cc(C(=O)NCCCC(=O)O)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C17H21BrN4O8S/c1-31(28,29)30-8-7-21(6-4-18)14-10-13(15(22(26)27)9-12(14)11-19)17(25)20-5-2-3-16(23)24/h9-10H,2-8H2,1H3,(H,20,25)(H,23,24)
InChIKeyMFRFEYHANRIPKR-UHFFFAOYSA-N
XLogP1.24
TPSA179.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.35
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

3-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]-methylamino]propanoic acid
CID 90043753
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)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate
CID 118460986
2-[N-(2-bromoethyl)-2-ethylsulfonyl-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate
CID 90044563
2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 11179819
2-[N-(2-bromoethyl)-2-cyano-4-nitroanilino]ethyl methanesulfonate
CID 141410795
2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate
CID 44596198
2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate
CID 11181008
5-[bis(2-methylsulfonyloxyethyl)amino]-4-methylsulfonyl-2-nitrobenzoic acid
CID 90043101
2-[2-(3-hydroxypropylcarbamoyl)-N-(2-methylsulfonyloxyethyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 86610319
2-[bis(2-bromoethyl)amino]-5-nitro-4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile
CID 73295641

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]amino]butanoic acid?
The IUPAC name of 4-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]amino]butanoic acid (CID 90044487) is 4-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]amino]butanoic acid?
The canonical SMILES for 4-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]amino]butanoic acid is CS(=O)(=O)OCCN(CCBr)c1cc(C(=O)NCCCC(=O)O)c([N+](=O)[O-])cc1C#N.
What is the InChIKey of 4-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]amino]butanoic acid?
The InChIKey is MFRFEYHANRIPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O8S/c1-31(28,29)30-8-7-21(6-4-18)14-10-13(15(22(26)27)9-12(14)11-19)17(25)20-5-2-3-16(23)24/h9-10H,2-8H2,1H3,(H,20,25)(H,23,24).
What are the key properties of 4-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]amino]butanoic acid?
4-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]amino]butanoic acid has a molecular weight of 521.35 g/mol, XLogP of 1.24, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]amino]butanoic acid is sourced from PubChem (CID 90044487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).