2-[3-(2-bromoethyl)-2-[ethyl(4-hydroxybutyl)carbamoyl]-4,6-dinitroanilino]ethyl methanesulfonate

C18H27BrN4O9S — CID 143976081

IUPAC2-[3-(2-bromoethyl)-2-[ethyl(4-hydroxybutyl)carbamoyl]-4,6-dinitroanilino]ethyl methanesulfonate
SMILESCCN(CCCCO)C(=O)c1c(CCBr)c([N+](=O)[O-])cc([N+](=O)[O-])c1NCCOS(C)(=O)=O
InChIInChI=1S/C18H27BrN4O9S/c1-3-21(9-4-5-10-24)18(25)16-13(6-7-19)14(22(26)27)12-15(23(28)29)17(16)20-8-11-32-33(2,30)31/h12,20,24H,3-11H2,1-2H3
InChIKeyCZODPWWXVLOLFW-UHFFFAOYSA-N
MW555.40 g/mol
LogP2.06
Rot. Bonds15

About 2-[3-(2-bromoethyl)-2-[ethyl(4-hydroxybutyl)carbamoyl]-4,6-dinitroanilino]ethyl methanesulfonate

2-[3-(2-bromoethyl)-2-[ethyl(4-hydroxybutyl)carbamoyl]-4,6-dinitroanilino]ethyl methanesulfonate (PubChem CID 143976081) has the molecular formula C18H27BrN4O9S and a molecular weight of 555.40 g/mol. Its IUPAC name is 2-[3-(2-bromoethyl)-2-[ethyl(4-hydroxybutyl)carbamoyl]-4,6-dinitroanilino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[3-(2-bromoethyl)-2-[ethyl(4-hydroxybutyl)carbamoyl]-4,6-dinitroanilino]ethyl methanesulfonate
PubChem CID143976081
Molecular FormulaC18H27BrN4O9S
Molecular Weight555.40 g/mol
Exact Mass554.07
IUPAC Name2-[3-(2-bromoethyl)-2-[ethyl(4-hydroxybutyl)carbamoyl]-4,6-dinitroanilino]ethyl methanesulfonate
SMILESCCN(CCCCO)C(=O)c1c(CCBr)c([N+](=O)[O-])cc([N+](=O)[O-])c1NCCOS(C)(=O)=O
InChIInChI=1S/C18H27BrN4O9S/c1-3-21(9-4-5-10-24)18(25)16-13(6-7-19)14(22(26)27)12-15(23(28)29)17(16)20-8-11-32-33(2,30)31/h12,20,24H,3-11H2,1-2H3
InChIKeyCZODPWWXVLOLFW-UHFFFAOYSA-N
XLogP2.06
TPSA182.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.40
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 11179819
2-[2-(3-hydroxypropylcarbamoyl)-N-(2-methylsulfonyloxyethyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 86610319
2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate
CID 44596198
N-ethyl-N-(3-hydroxypropyl)-2-(methylamino)-3-nitrobenzamide
CID 104773326
2-[N-(2-bromoethyl)-2-(4-hydroxybutanoyl)-6-nitro-4-nitrosoanilino]ethyl methanesulfonate
CID 158022128
2-[N-(2-bromoethyl)-2-ethylsulfonyl-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate
CID 90044563
2-[5-[2-hydroxyethyl(methyl)carbamoyl]-2-methylsulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate
CID 90044182
2-[4-amino-N-(2-bromoethyl)-2,6-dinitro-3-(3-phosphonooxypropylcarbamoyl)anilino]ethyl methanesulfonate
CID 11181008
2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate
CID 118460986
2-chloro-N-ethyl-N-(3-hydroxypropyl)-5-nitropyridine-4-carboxamide
CID 103855583
4-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]amino]butanoic acid
CID 90044487
N-ethyl-5-(ethylamino)-N-(2-hydroxyethyl)-2-nitrobenzamide
CID 62179542

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-bromoethyl)-2-[ethyl(4-hydroxybutyl)carbamoyl]-4,6-dinitroanilino]ethyl methanesulfonate?
The IUPAC name of 2-[3-(2-bromoethyl)-2-[ethyl(4-hydroxybutyl)carbamoyl]-4,6-dinitroanilino]ethyl methanesulfonate (CID 143976081) is 2-[3-(2-bromoethyl)-2-[ethyl(4-hydroxybutyl)carbamoyl]-4,6-dinitroanilino]ethyl methanesulfonate.
What is the SMILES notation for 2-[3-(2-bromoethyl)-2-[ethyl(4-hydroxybutyl)carbamoyl]-4,6-dinitroanilino]ethyl methanesulfonate?
The canonical SMILES for 2-[3-(2-bromoethyl)-2-[ethyl(4-hydroxybutyl)carbamoyl]-4,6-dinitroanilino]ethyl methanesulfonate is CCN(CCCCO)C(=O)c1c(CCBr)c([N+](=O)[O-])cc([N+](=O)[O-])c1NCCOS(C)(=O)=O.
What is the InChIKey of 2-[3-(2-bromoethyl)-2-[ethyl(4-hydroxybutyl)carbamoyl]-4,6-dinitroanilino]ethyl methanesulfonate?
The InChIKey is CZODPWWXVLOLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN4O9S/c1-3-21(9-4-5-10-24)18(25)16-13(6-7-19)14(22(26)27)12-15(23(28)29)17(16)20-8-11-32-33(2,30)31/h12,20,24H,3-11H2,1-2H3.
What are the key properties of 2-[3-(2-bromoethyl)-2-[ethyl(4-hydroxybutyl)carbamoyl]-4,6-dinitroanilino]ethyl methanesulfonate?
2-[3-(2-bromoethyl)-2-[ethyl(4-hydroxybutyl)carbamoyl]-4,6-dinitroanilino]ethyl methanesulfonate has a molecular weight of 555.40 g/mol, XLogP of 2.06, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-bromoethyl)-2-[ethyl(4-hydroxybutyl)carbamoyl]-4,6-dinitroanilino]ethyl methanesulfonate is sourced from PubChem (CID 143976081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).