2-[2-(3-hydroxypropylcarbamoyl)-N-(2-methylsulfonyloxyethyl)-4,6-dinitroanilino]ethyl methanesulfonate

C16H24N4O12S2 — CID 86610319

IUPAC2-[2-(3-hydroxypropylcarbamoyl)-N-(2-methylsulfonyloxyethyl)-4,6-dinitroanilino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1c(C(=O)NCCCO)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H24N4O12S2/c1-33(27,28)31-8-5-18(6-9-32-34(2,29)30)15-13(16(22)17-4-3-7-21)10-12(19(23)24)11-14(15)20(25)26/h10-11,21H,3-9H2,1-2H3,(H,17,22)
InChIKeyCQVDLUKWMKQQFK-UHFFFAOYSA-N
MW528.52 g/mol
LogP-0.63
Rot. Bonds15

About 2-[2-(3-hydroxypropylcarbamoyl)-N-(2-methylsulfonyloxyethyl)-4,6-dinitroanilino]ethyl methanesulfonate

2-[2-(3-hydroxypropylcarbamoyl)-N-(2-methylsulfonyloxyethyl)-4,6-dinitroanilino]ethyl methanesulfonate (PubChem CID 86610319) has the molecular formula C16H24N4O12S2 and a molecular weight of 528.52 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropylcarbamoyl)-N-(2-methylsulfonyloxyethyl)-4,6-dinitroanilino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-(3-hydroxypropylcarbamoyl)-N-(2-methylsulfonyloxyethyl)-4,6-dinitroanilino]ethyl methanesulfonate
PubChem CID86610319
Molecular FormulaC16H24N4O12S2
Molecular Weight528.52 g/mol
Exact Mass528.08
IUPAC Name2-[2-(3-hydroxypropylcarbamoyl)-N-(2-methylsulfonyloxyethyl)-4,6-dinitroanilino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1c(C(=O)NCCCO)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C16H24N4O12S2/c1-33(27,28)31-8-5-18(6-9-32-34(2,29)30)15-13(16(22)17-4-3-7-21)10-12(19(23)24)11-14(15)20(25)26/h10-11,21H,3-9H2,1-2H3,(H,17,22)
InChIKeyCQVDLUKWMKQQFK-UHFFFAOYSA-N
XLogP-0.63
TPSA225.59 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.52
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[bis(2-bromoethyl)amino]-N-(3-hydroxypropyl)-3,5-dinitrobenzamide
CID 11397874
2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate
CID 44596198
2-[N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-4,6-dinitroanilino]ethyl 4-methylbenzenesulfonate
CID 162657725
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-[2-carbamoyl-N-(2-chloroethyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 10454256
2-[N-(2-bromoethyl)-2,4-dinitro-6-(2-phosphonooxyethylcarbamoyl)anilino]ethyl butane-1-sulfonate
CID 25056553
2-[N-(2-bromoethyl)-2,4-dinitro-6-(4-phosphonooxybutanoyl)anilino]ethyl methanesulfonate
CID 158022133
[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-hydroxybutanoyl)-6-nitro-4-nitrosoanilino]ethyl methanesulfonate
CID 158022128
2-chloro-N-(4-hydroxybutyl)-3,5-dinitrobenzamide
CID 86048453
2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate
CID 118460986

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypropylcarbamoyl)-N-(2-methylsulfonyloxyethyl)-4,6-dinitroanilino]ethyl methanesulfonate?
The IUPAC name of 2-[2-(3-hydroxypropylcarbamoyl)-N-(2-methylsulfonyloxyethyl)-4,6-dinitroanilino]ethyl methanesulfonate (CID 86610319) is 2-[2-(3-hydroxypropylcarbamoyl)-N-(2-methylsulfonyloxyethyl)-4,6-dinitroanilino]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-(3-hydroxypropylcarbamoyl)-N-(2-methylsulfonyloxyethyl)-4,6-dinitroanilino]ethyl methanesulfonate?
The canonical SMILES for 2-[2-(3-hydroxypropylcarbamoyl)-N-(2-methylsulfonyloxyethyl)-4,6-dinitroanilino]ethyl methanesulfonate is CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1c(C(=O)NCCCO)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-(3-hydroxypropylcarbamoyl)-N-(2-methylsulfonyloxyethyl)-4,6-dinitroanilino]ethyl methanesulfonate?
The InChIKey is CQVDLUKWMKQQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O12S2/c1-33(27,28)31-8-5-18(6-9-32-34(2,29)30)15-13(16(22)17-4-3-7-21)10-12(19(23)24)11-14(15)20(25)26/h10-11,21H,3-9H2,1-2H3,(H,17,22).
What are the key properties of 2-[2-(3-hydroxypropylcarbamoyl)-N-(2-methylsulfonyloxyethyl)-4,6-dinitroanilino]ethyl methanesulfonate?
2-[2-(3-hydroxypropylcarbamoyl)-N-(2-methylsulfonyloxyethyl)-4,6-dinitroanilino]ethyl methanesulfonate has a molecular weight of 528.52 g/mol, XLogP of -0.63, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypropylcarbamoyl)-N-(2-methylsulfonyloxyethyl)-4,6-dinitroanilino]ethyl methanesulfonate is sourced from PubChem (CID 86610319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).