2-[N-(2-bromoethyl)-2-(4-hydroxybutanoyl)-6-nitro-4-nitrosoanilino]ethyl methanesulfonate

C15H20BrN3O8S — CID 158022128

IUPAC2-[N-(2-bromoethyl)-2-(4-hydroxybutanoyl)-6-nitro-4-nitrosoanilino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(CCBr)c1c(C(=O)CCCO)cc(N=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20BrN3O8S/c1-28(25,26)27-8-6-18(5-4-16)15-12(14(21)3-2-7-20)9-11(17-22)10-13(15)19(23)24/h9-10,20H,2-8H2,1H3
InChIKeyCSLPDKZWKSFOCI-UHFFFAOYSA-N
MW482.31 g/mol
LogP2.13
Rot. Bonds13

About 2-[N-(2-bromoethyl)-2-(4-hydroxybutanoyl)-6-nitro-4-nitrosoanilino]ethyl methanesulfonate

2-[N-(2-bromoethyl)-2-(4-hydroxybutanoyl)-6-nitro-4-nitrosoanilino]ethyl methanesulfonate (PubChem CID 158022128) has the molecular formula C15H20BrN3O8S and a molecular weight of 482.31 g/mol. Its IUPAC name is 2-[N-(2-bromoethyl)-2-(4-hydroxybutanoyl)-6-nitro-4-nitrosoanilino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[N-(2-bromoethyl)-2-(4-hydroxybutanoyl)-6-nitro-4-nitrosoanilino]ethyl methanesulfonate
PubChem CID158022128
Molecular FormulaC15H20BrN3O8S
Molecular Weight482.31 g/mol
Exact Mass481.02
IUPAC Name2-[N-(2-bromoethyl)-2-(4-hydroxybutanoyl)-6-nitro-4-nitrosoanilino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(CCBr)c1c(C(=O)CCCO)cc(N=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20BrN3O8S/c1-28(25,26)27-8-6-18(5-4-16)15-12(14(21)3-2-7-20)9-11(17-22)10-13(15)19(23)24/h9-10,20H,2-8H2,1H3
InChIKeyCSLPDKZWKSFOCI-UHFFFAOYSA-N
XLogP2.13
TPSA156.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

2-[N-(2-bromoethyl)-2,4-dinitro-6-(4-phosphonooxybutanoyl)anilino]ethyl methanesulfonate
CID 158022133
2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 11179819
2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate
CID 44596198
2-[2-(3-hydroxypropylcarbamoyl)-N-(2-methylsulfonyloxyethyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 86610319
2-[N-(2-bromoethyl)-2-carbonochloridoyl-6-methyl-4-nitroanilino]ethyl methanesulfonate
CID 122545097
10-[2-[bis(2-bromoethyl)amino]-3,5-dinitrophenyl]-N-hydroxy-10-oxodecanamide
CID 58492718
3-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]-methylamino]propanoic acid
CID 90043753
2-[2-carbamoyl-N-(2-chloroethyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 10454256
2-[5-[2-hydroxyethyl(methyl)carbamoyl]-2-methylsulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate
CID 90044182
2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate
CID 118460986
2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate
CID 11181008
2-[N-(2-bromoethyl)-2,4-dinitro-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]anilino]ethyl methanesulfonate
CID 59325918

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-bromoethyl)-2-(4-hydroxybutanoyl)-6-nitro-4-nitrosoanilino]ethyl methanesulfonate?
The IUPAC name of 2-[N-(2-bromoethyl)-2-(4-hydroxybutanoyl)-6-nitro-4-nitrosoanilino]ethyl methanesulfonate (CID 158022128) is 2-[N-(2-bromoethyl)-2-(4-hydroxybutanoyl)-6-nitro-4-nitrosoanilino]ethyl methanesulfonate.
What is the SMILES notation for 2-[N-(2-bromoethyl)-2-(4-hydroxybutanoyl)-6-nitro-4-nitrosoanilino]ethyl methanesulfonate?
The canonical SMILES for 2-[N-(2-bromoethyl)-2-(4-hydroxybutanoyl)-6-nitro-4-nitrosoanilino]ethyl methanesulfonate is CS(=O)(=O)OCCN(CCBr)c1c(C(=O)CCCO)cc(N=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[N-(2-bromoethyl)-2-(4-hydroxybutanoyl)-6-nitro-4-nitrosoanilino]ethyl methanesulfonate?
The InChIKey is CSLPDKZWKSFOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O8S/c1-28(25,26)27-8-6-18(5-4-16)15-12(14(21)3-2-7-20)9-11(17-22)10-13(15)19(23)24/h9-10,20H,2-8H2,1H3.
What are the key properties of 2-[N-(2-bromoethyl)-2-(4-hydroxybutanoyl)-6-nitro-4-nitrosoanilino]ethyl methanesulfonate?
2-[N-(2-bromoethyl)-2-(4-hydroxybutanoyl)-6-nitro-4-nitrosoanilino]ethyl methanesulfonate has a molecular weight of 482.31 g/mol, XLogP of 2.13, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-bromoethyl)-2-(4-hydroxybutanoyl)-6-nitro-4-nitrosoanilino]ethyl methanesulfonate is sourced from PubChem (CID 158022128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).