2-[2-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethylcarbamic acid

C14H21N3O8S — CID 90041316

IUPAC2-[2-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethylcarbamic acid
SMILESCN(CCOCCOCCNC(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O8S/c1-16(7-9-25-11-10-24-8-6-15-14(18)19)26(22,23)13-5-3-2-4-12(13)17(20)21/h2-5,15H,6-11H2,1H3,(H,18,19)
InChIKeyPGMKRQBVVJJCCT-UHFFFAOYSA-N
MW391.40 g/mol
LogP0.52
Rot. Bonds12

About 2-[2-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethylcarbamic acid

2-[2-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethylcarbamic acid (PubChem CID 90041316) has the molecular formula C14H21N3O8S and a molecular weight of 391.40 g/mol. Its IUPAC name is 2-[2-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethylcarbamic acid.

Molecular Properties

Compound Name2-[2-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethylcarbamic acid
PubChem CID90041316
Molecular FormulaC14H21N3O8S
Molecular Weight391.40 g/mol
Exact Mass391.10
IUPAC Name2-[2-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethylcarbamic acid
SMILESCN(CCOCCOCCNC(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O8S/c1-16(7-9-25-11-10-24-8-6-15-14(18)19)26(22,23)13-5-3-2-4-12(13)17(20)21/h2-5,15H,6-11H2,1H3,(H,18,19)
InChIKeyPGMKRQBVVJJCCT-UHFFFAOYSA-N
XLogP0.52
TPSA148.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze 2-[2-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 47306069
N-(2-methoxyethyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]acetamide
CID 38253533
[2,2-dimethyl-3-[methyl-(2-nitrophenyl)sulfonylamino]propyl]carbamic acid
CID 135124192
N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-nitrobenzenesulfonamide
CID 26544797
3-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]propanoic acid
CID 118376471
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoic acid
CID 59620493
3-(4-methyl-N-(2-nitrophenyl)sulfonylanilino)propanoic acid
CID 50889885
N-methoxy-N-[6-[methoxy(methyl)amino]hexyl]-2-nitrobenzenesulfonamide
CID 163792434
ditert-butyl 2-[2-[2-[2-[2-[2-[2-[[1,4-bis[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]butanedioate
CID 155093770
N-[2-(4-methylphenyl)sulfanylethyl]-2-(N-(2-nitrophenyl)sulfonylanilino)acetamide
CID 2278637
N-methyl-4-[[methyl-(2-nitrophenyl)sulfonylamino]methyl]benzamide
CID 26541999

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethylcarbamic acid?
The IUPAC name of 2-[2-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethylcarbamic acid (CID 90041316) is 2-[2-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethylcarbamic acid.
What is the SMILES notation for 2-[2-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethylcarbamic acid?
The canonical SMILES for 2-[2-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethylcarbamic acid is CN(CCOCCOCCNC(=O)O)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethylcarbamic acid?
The InChIKey is PGMKRQBVVJJCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O8S/c1-16(7-9-25-11-10-24-8-6-15-14(18)19)26(22,23)13-5-3-2-4-12(13)17(20)21/h2-5,15H,6-11H2,1H3,(H,18,19).
What are the key properties of 2-[2-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethylcarbamic acid?
2-[2-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethylcarbamic acid has a molecular weight of 391.40 g/mol, XLogP of 0.52, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[methyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]ethylcarbamic acid is sourced from PubChem (CID 90041316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).