2-amino-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide

C12H17N3O5S — CID 62146601

IUPAC2-amino-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N)C1CCCO1
InChIInChI=1S/C12H17N3O5S/c1-8(11-3-2-6-20-11)14-21(18,19)12-7-9(15(16)17)4-5-10(12)13/h4-5,7-8,11,14H,2-3,6,13H2,1H3
InChIKeyZUSZRXCOZWXRGM-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.02
Rot. Bonds5

About 2-amino-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide

2-amino-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide (PubChem CID 62146601) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-amino-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
PubChem CID62146601
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name2-amino-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N)C1CCCO1
InChIInChI=1S/C12H17N3O5S/c1-8(11-3-2-6-20-11)14-21(18,19)12-7-9(15(16)17)4-5-10(12)13/h4-5,7-8,11,14H,2-3,6,13H2,1H3
InChIKeyZUSZRXCOZWXRGM-UHFFFAOYSA-N
XLogP1.02
TPSA124.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-amino-N-(3,3-dimethylbutan-2-yl)-5-nitrobenzenesulfonamide
CID 104829823
5-hydrazinyl-4-nitro-N-[1-(oxolan-2-yl)ethyl]thiophene-2-sulfonamide
CID 80736252
5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine
CID 80782028
2-amino-N-(1-methylsulfonylpropan-2-yl)-5-nitrobenzenesulfonamide
CID 64644430
2-hydroxy-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 81241326
2-amino-N-(cyclopentylmethyl)-5-nitrobenzenesulfonamide
CID 62143602
2-amino-5-bromo-N-[1-(oxolan-2-yl)ethyl]pyridine-3-sulfonamide
CID 55043444
4-chloro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 6465192
5-nitro-N-[1-(oxolan-2-yl)ethyl]pyrimidin-2-amine
CID 61147056
1-N-methyl-5-nitro-3-N-[1-(oxolan-2-yl)ethyl]benzene-1,3-diamine
CID 80780888
N-[1-(oxolan-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42955258
3-amino-5-fluoro-4-methyl-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide
CID 116791500

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2-amino-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide (CID 62146601) is 2-amino-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-amino-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2-amino-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide is CC(NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N)C1CCCO1.
What is the InChIKey of 2-amino-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide?
The InChIKey is ZUSZRXCOZWXRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-8(11-3-2-6-20-11)14-21(18,19)12-7-9(15(16)17)4-5-10(12)13/h4-5,7-8,11,14H,2-3,6,13H2,1H3.
What are the key properties of 2-amino-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide?
2-amino-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide has a molecular weight of 315.35 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-nitro-N-[1-(oxolan-2-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 62146601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).