2-[N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-4,6-dinitroanilino]ethyl 4-methylbenzenesulfonate

C20H23BrN4O9S — CID 162657725

IUPAC2-[N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-4,6-dinitroanilino]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCN(CCBr)c2c(C(=O)NCCO)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H23BrN4O9S/c1-14-2-4-16(5-3-14)35(32,33)34-11-9-23(8-6-21)19-17(20(27)22-7-10-26)12-15(24(28)29)13-18(19)25(30)31/h2-5,12-13,26H,6-11H2,1H3,(H,22,27)
InChIKeySEXHDEOTURTEQN-UHFFFAOYSA-N
MW575.39 g/mol
LogP2.14
Rot. Bonds13

About 2-[N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-4,6-dinitroanilino]ethyl 4-methylbenzenesulfonate

2-[N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-4,6-dinitroanilino]ethyl 4-methylbenzenesulfonate (PubChem CID 162657725) has the molecular formula C20H23BrN4O9S and a molecular weight of 575.39 g/mol. Its IUPAC name is 2-[N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-4,6-dinitroanilino]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-4,6-dinitroanilino]ethyl 4-methylbenzenesulfonate
PubChem CID162657725
Molecular FormulaC20H23BrN4O9S
Molecular Weight575.39 g/mol
Exact Mass574.04
IUPAC Name2-[N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-4,6-dinitroanilino]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCN(CCBr)c2c(C(=O)NCCO)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H23BrN4O9S/c1-14-2-4-16(5-3-14)35(32,33)34-11-9-23(8-6-21)19-17(20(27)22-7-10-26)12-15(24(28)29)13-18(19)25(30)31/h2-5,12-13,26H,6-11H2,1H3,(H,22,27)
InChIKeySEXHDEOTURTEQN-UHFFFAOYSA-N
XLogP2.14
TPSA182.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.39
LogP ≤ 52.14
H-Bond Donors ≤ 52
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-(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-[bis(2-bromoethyl)amino]-N-(3-hydroxypropyl)-3,5-dinitrobenzamide
CID 11397874
2-[2-(3-hydroxypropylcarbamoyl)-N-(2-methylsulfonyloxyethyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 86610319
2-[N-(2-bromoethyl)-2,4-dinitro-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]anilino]ethyl methanesulfonate
CID 59325918
2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl butane-1-sulfonate
CID 25056553
[3,4,5-triacetyloxy-6-[2-[[2-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-3,5-dinitrobenzoyl]amino]ethoxy]oxan-2-yl]methyl acetate
CID 59325913
2-[N-(2-bromoethyl)-2,4-dinitro-6-(4-phosphonooxybutanoyl)anilino]ethyl methanesulfonate
CID 158022133
2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate
CID 118460986
2-[N-(2-bromoethyl)-2-carbonochloridoyl-6-methyl-4-nitroanilino]ethyl methanesulfonate
CID 122545097
2-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide;ethane
CID 143639792
CID 89292199
CID 89292199

Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-4,6-dinitroanilino]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-4,6-dinitroanilino]ethyl 4-methylbenzenesulfonate (CID 162657725) is 2-[N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-4,6-dinitroanilino]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-4,6-dinitroanilino]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-4,6-dinitroanilino]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCN(CCBr)c2c(C(=O)NCCO)cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-4,6-dinitroanilino]ethyl 4-methylbenzenesulfonate?
The InChIKey is SEXHDEOTURTEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O9S/c1-14-2-4-16(5-3-14)35(32,33)34-11-9-23(8-6-21)19-17(20(27)22-7-10-26)12-15(24(28)29)13-18(19)25(30)31/h2-5,12-13,26H,6-11H2,1H3,(H,22,27).
What are the key properties of 2-[N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-4,6-dinitroanilino]ethyl 4-methylbenzenesulfonate?
2-[N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-4,6-dinitroanilino]ethyl 4-methylbenzenesulfonate has a molecular weight of 575.39 g/mol, XLogP of 2.14, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-4,6-dinitroanilino]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 162657725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).