N-(2-hydroxyethyl)-N-methyl-4-methylsulfonyl-2-nitrobenzamide

C11H14N2O6S — CID 141410807

IUPACN-(2-hydroxyethyl)-N-methyl-4-methylsulfonyl-2-nitrobenzamide
SMILESCN(CCO)C(=O)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O6S/c1-12(5-6-14)11(15)9-4-3-8(20(2,18)19)7-10(9)13(16)17/h3-4,7,14H,5-6H2,1-2H3
InChIKeyPBDCAGSFRJCFEC-UHFFFAOYSA-N
MW302.31 g/mol
LogP0.06
Rot. Bonds5

About N-(2-hydroxyethyl)-N-methyl-4-methylsulfonyl-2-nitrobenzamide

N-(2-hydroxyethyl)-N-methyl-4-methylsulfonyl-2-nitrobenzamide (PubChem CID 141410807) has the molecular formula C11H14N2O6S and a molecular weight of 302.31 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N-methyl-4-methylsulfonyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-N-methyl-4-methylsulfonyl-2-nitrobenzamide
PubChem CID141410807
Molecular FormulaC11H14N2O6S
Molecular Weight302.31 g/mol
Exact Mass302.06
IUPAC NameN-(2-hydroxyethyl)-N-methyl-4-methylsulfonyl-2-nitrobenzamide
SMILESCN(CCO)C(=O)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O6S/c1-12(5-6-14)11(15)9-4-3-8(20(2,18)19)7-10(9)13(16)17/h3-4,7,14H,5-6H2,1-2H3
InChIKeyPBDCAGSFRJCFEC-UHFFFAOYSA-N
XLogP0.06
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

hydrogen peroxide;4-methylsulfonyl-2-nitrobenzoic acid
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4-methylsulfonyl-2-nitrobenzamide
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N-(2-hydroxyethyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
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3-[(4-chloro-2-nitrobenzoyl)-methylamino]propanoic acid
CID 60989625
2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol
CID 102675195
2-(4-methylsulfonyl-2-nitrophenyl)acetic acid
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4-chloro-N-(5-chloropentyl)-N-methyl-2-nitrobenzamide
CID 107205659
4-chloro-N-(3-hydroxybutyl)-N-methyl-2-nitrobenzamide
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CID 87559682

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-N-methyl-4-methylsulfonyl-2-nitrobenzamide?
The IUPAC name of N-(2-hydroxyethyl)-N-methyl-4-methylsulfonyl-2-nitrobenzamide (CID 141410807) is N-(2-hydroxyethyl)-N-methyl-4-methylsulfonyl-2-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxyethyl)-N-methyl-4-methylsulfonyl-2-nitrobenzamide?
The canonical SMILES for N-(2-hydroxyethyl)-N-methyl-4-methylsulfonyl-2-nitrobenzamide is CN(CCO)C(=O)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxyethyl)-N-methyl-4-methylsulfonyl-2-nitrobenzamide?
The InChIKey is PBDCAGSFRJCFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O6S/c1-12(5-6-14)11(15)9-4-3-8(20(2,18)19)7-10(9)13(16)17/h3-4,7,14H,5-6H2,1-2H3.
What are the key properties of N-(2-hydroxyethyl)-N-methyl-4-methylsulfonyl-2-nitrobenzamide?
N-(2-hydroxyethyl)-N-methyl-4-methylsulfonyl-2-nitrobenzamide has a molecular weight of 302.31 g/mol, XLogP of 0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-N-methyl-4-methylsulfonyl-2-nitrobenzamide is sourced from PubChem (CID 141410807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).