N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide

C12H18N2O6S — CID 62498938

IUPACN-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)NCCOCCO)cc1C
InChIInChI=1S/C12H18N2O6S/c1-9-7-11(14(16)17)12(8-10(9)2)21(18,19)13-3-5-20-6-4-15/h7-8,13,15H,3-6H2,1-2H3
InChIKeyBAWAFWYSPPETTB-UHFFFAOYSA-N
MW318.35 g/mol
LogP0.50
Rot. Bonds8

About N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide

N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide (PubChem CID 62498938) has the molecular formula C12H18N2O6S and a molecular weight of 318.35 g/mol. Its IUPAC name is N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide
PubChem CID62498938
Molecular FormulaC12H18N2O6S
Molecular Weight318.35 g/mol
Exact Mass318.09
IUPAC NameN-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)NCCOCCO)cc1C
InChIInChI=1S/C12H18N2O6S/c1-9-7-11(14(16)17)12(8-10(9)2)21(18,19)13-3-5-20-6-4-15/h7-8,13,15H,3-6H2,1-2H3
InChIKeyBAWAFWYSPPETTB-UHFFFAOYSA-N
XLogP0.50
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methoxyethylamino)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride
CID 120717643
3-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4,5-dimethylbenzoic acid
CID 62498475
5-amino-4-bromo-N-[2-(2-hydroxyethoxy)ethyl]-2-methylbenzenesulfonamide
CID 114625595
4-[2-(2-hydroxyethoxy)ethylsulfamoyl]-5-methylfuran-2-carboxylic acid
CID 62805420
3-amino-N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethylbenzenesulfonamide
CID 62499253
3-[(4,5-dimethyl-2-nitrophenyl)sulfonylamino]-2-hydroxypropanoic acid
CID 66166900
N-(2-cyanopropyl)-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 62653124
N-[2-(4-aminophenyl)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide;hydrochloride
CID 120715663
N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 5189780
4-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitrobenzenesulfonamide
CID 114466891
5-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzenesulfonamide
CID 62156919
3-chloro-N-[2-(2-hydroxyethoxy)ethyl]-4-methoxybenzenesulfonamide
CID 62498134

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide (CID 62498938) is N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])c(S(=O)(=O)NCCOCCO)cc1C.
What is the InChIKey of N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide?
The InChIKey is BAWAFWYSPPETTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O6S/c1-9-7-11(14(16)17)12(8-10(9)2)21(18,19)13-3-5-20-6-4-15/h7-8,13,15H,3-6H2,1-2H3.
What are the key properties of N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide?
N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide has a molecular weight of 318.35 g/mol, XLogP of 0.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 62498938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).