N-(2-hydroxyethyl)-2-methyl-4-nitrobenzenesulfonamide

C9H12N2O5S — CID 3052696

IUPACN-(2-hydroxyethyl)-2-methyl-4-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCO
InChIInChI=1S/C9H12N2O5S/c1-7-6-8(11(13)14)2-3-9(7)17(15,16)10-4-5-12/h2-3,6,10,12H,4-5H2,1H3
InChIKeySUFXZUYEYHQFSS-UHFFFAOYSA-N
MW260.27 g/mol
LogP0.17
Rot. Bonds5

About N-(2-hydroxyethyl)-2-methyl-4-nitrobenzenesulfonamide

N-(2-hydroxyethyl)-2-methyl-4-nitrobenzenesulfonamide (PubChem CID 3052696) has the molecular formula C9H12N2O5S and a molecular weight of 260.27 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-2-methyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-2-methyl-4-nitrobenzenesulfonamide
PubChem CID3052696
Molecular FormulaC9H12N2O5S
Molecular Weight260.27 g/mol
Exact Mass260.05
IUPAC NameN-(2-hydroxyethyl)-2-methyl-4-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCO
InChIInChI=1S/C9H12N2O5S/c1-7-6-8(11(13)14)2-3-9(7)17(15,16)10-4-5-12/h2-3,6,10,12H,4-5H2,1H3
InChIKeySUFXZUYEYHQFSS-UHFFFAOYSA-N
XLogP0.17
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-2-methyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2-hydroxyethyl)-2-methyl-4-nitrobenzenesulfonamide (CID 3052696) is N-(2-hydroxyethyl)-2-methyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxyethyl)-2-methyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-hydroxyethyl)-2-methyl-4-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)NCCO.
What is the InChIKey of N-(2-hydroxyethyl)-2-methyl-4-nitrobenzenesulfonamide?
The InChIKey is SUFXZUYEYHQFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5S/c1-7-6-8(11(13)14)2-3-9(7)17(15,16)10-4-5-12/h2-3,6,10,12H,4-5H2,1H3.
What are the key properties of N-(2-hydroxyethyl)-2-methyl-4-nitrobenzenesulfonamide?
N-(2-hydroxyethyl)-2-methyl-4-nitrobenzenesulfonamide has a molecular weight of 260.27 g/mol, XLogP of 0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-2-methyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 3052696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).