2-[5-[2-hydroxyethyl(methyl)carbamoyl]-2-methylsulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate

C17H27N3O12S3 — CID 90044182

IUPAC2-[5-[2-hydroxyethyl(methyl)carbamoyl]-2-methylsulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate
SMILESCN(CCO)C(=O)c1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)c(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H27N3O12S3/c1-18(5-8-21)17(22)13-11-15(16(33(2,25)26)12-14(13)20(23)24)19(6-9-31-34(3,27)28)7-10-32-35(4,29)30/h11-12,21H,5-10H2,1-4H3
InChIKeyDFQAYJRGWLBJIJ-UHFFFAOYSA-N
MW561.61 g/mol
LogP-1.18
Rot. Bonds14

About 2-[5-[2-hydroxyethyl(methyl)carbamoyl]-2-methylsulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate

2-[5-[2-hydroxyethyl(methyl)carbamoyl]-2-methylsulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate (PubChem CID 90044182) has the molecular formula C17H27N3O12S3 and a molecular weight of 561.61 g/mol. Its IUPAC name is 2-[5-[2-hydroxyethyl(methyl)carbamoyl]-2-methylsulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[5-[2-hydroxyethyl(methyl)carbamoyl]-2-methylsulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate
PubChem CID90044182
Molecular FormulaC17H27N3O12S3
Molecular Weight561.61 g/mol
Exact Mass561.08
IUPAC Name2-[5-[2-hydroxyethyl(methyl)carbamoyl]-2-methylsulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate
SMILESCN(CCO)C(=O)c1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)c(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C17H27N3O12S3/c1-18(5-8-21)17(22)13-11-15(16(33(2,25)26)12-14(13)20(23)24)19(6-9-31-34(3,27)28)7-10-32-35(4,29)30/h11-12,21H,5-10H2,1-4H3
InChIKeyDFQAYJRGWLBJIJ-UHFFFAOYSA-N
XLogP-1.18
TPSA207.80 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.61
LogP ≤ 5-1.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'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

5-[bis(2-methylsulfonyloxyethyl)amino]-4-methylsulfonyl-2-nitrobenzoic acid
CID 90043101
N-(2-hydroxyethyl)-N-methyl-4-methylsulfonyl-2-nitrobenzamide
CID 141410807
3-[[5-[2-bromoethyl(2-methylsulfonyloxyethyl)amino]-4-cyano-2-nitrobenzoyl]-methylamino]propanoic acid
CID 90043753
5-[bis(2-chloroethyl)amino]-N-(2-hydroxyethyl)-4-methylsulfonyl-2-nitrobenzamide
CID 90043079
N-(2-hydroxyethyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 60652597
2-[N-(2-bromoethyl)-5-[2-(dimethylamino)ethylcarbamoyl]-2-methyl-4-nitroanilino]ethyl methanesulfonate
CID 118460986
2-[2-(3-hydroxypropylcarbamoyl)-N-(2-methylsulfonyloxyethyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 86610319
2-[N-(2-bromoethyl)-2-ethylsulfonyl-5-(3-morpholin-4-ylpropylcarbamoyl)-4-nitroanilino]ethyl methanesulfonate
CID 90044563
2-[4-amino-N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-6-nitroanilino]ethyl methanesulfonate
CID 44596198
2-[N-(2-bromoethyl)-2-(4-hydroxybutanoyl)-6-nitro-4-nitrosoanilino]ethyl methanesulfonate
CID 158022128
3-[5-(4-methylpiperazine-1-carbonyl)-2-methylsulfonyl-4-nitro-N-(3-sulfopropyl)anilino]propane-1-sulfonic acid
CID 90044291
2-[N-(2-bromoethyl)-2-(3-hydroxypropylcarbamoyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 11179819

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-hydroxyethyl(methyl)carbamoyl]-2-methylsulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate?
The IUPAC name of 2-[5-[2-hydroxyethyl(methyl)carbamoyl]-2-methylsulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate (CID 90044182) is 2-[5-[2-hydroxyethyl(methyl)carbamoyl]-2-methylsulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate.
What is the SMILES notation for 2-[5-[2-hydroxyethyl(methyl)carbamoyl]-2-methylsulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate?
The canonical SMILES for 2-[5-[2-hydroxyethyl(methyl)carbamoyl]-2-methylsulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate is CN(CCO)C(=O)c1cc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)c(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-[5-[2-hydroxyethyl(methyl)carbamoyl]-2-methylsulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate?
The InChIKey is DFQAYJRGWLBJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O12S3/c1-18(5-8-21)17(22)13-11-15(16(33(2,25)26)12-14(13)20(23)24)19(6-9-31-34(3,27)28)7-10-32-35(4,29)30/h11-12,21H,5-10H2,1-4H3.
What are the key properties of 2-[5-[2-hydroxyethyl(methyl)carbamoyl]-2-methylsulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate?
2-[5-[2-hydroxyethyl(methyl)carbamoyl]-2-methylsulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate has a molecular weight of 561.61 g/mol, XLogP of -1.18, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-hydroxyethyl(methyl)carbamoyl]-2-methylsulfonyl-N-(2-methylsulfonyloxyethyl)-4-nitroanilino]ethyl methanesulfonate is sourced from PubChem (CID 90044182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).