5-amino-N-methyl-2-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide

C12H17N3O5S — CID 62158780

IUPAC5-amino-N-methyl-2-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCCO1)S(=O)(=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5S/c1-14(8-10-3-2-6-20-10)21(18,19)12-7-9(13)4-5-11(12)15(16)17/h4-5,7,10H,2-3,6,8,13H2,1H3
InChIKeyBEYMEXOXYPDYMB-UHFFFAOYSA-N
MW315.35 g/mol
LogP0.98
Rot. Bonds5

About 5-amino-N-methyl-2-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide

5-amino-N-methyl-2-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 62158780) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 5-amino-N-methyl-2-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-amino-N-methyl-2-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID62158780
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name5-amino-N-methyl-2-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCCO1)S(=O)(=O)c1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5S/c1-14(8-10-3-2-6-20-10)21(18,19)12-7-9(13)4-5-11(12)15(16)17/h4-5,7,10H,2-3,6,8,13H2,1H3
InChIKeyBEYMEXOXYPDYMB-UHFFFAOYSA-N
XLogP0.98
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 50.98
H-Bond Donors ≤ 51
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

3-fluoro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 82846972
4-chloro-N-methyl-2-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 86825290
4-amino-2-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzoic acid
CID 102931122
5-amino-2-ethoxy-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 61436327
5-amino-N-methyl-4-nitro-N-(oxan-2-ylmethyl)thiophene-2-sulfonamide
CID 80730050
N,2,3-trimethyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 86825297
5-amino-N-ethyl-2-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 61433419
4-(aminomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 79190871
5-amino-N-(cyclopropylmethyl)-2-nitro-N-propylbenzenesulfonamide
CID 62159096
4-amino-3-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 82843648
3-bromo-2-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 119040582
5-amino-N-(2-ethoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 81061940

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-methyl-2-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 5-amino-N-methyl-2-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 62158780) is 5-amino-N-methyl-2-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 5-amino-N-methyl-2-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 5-amino-N-methyl-2-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide is CN(CC1CCCO1)S(=O)(=O)c1cc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 5-amino-N-methyl-2-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is BEYMEXOXYPDYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-14(8-10-3-2-6-20-10)21(18,19)12-7-9(13)4-5-11(12)15(16)17/h4-5,7,10H,2-3,6,8,13H2,1H3.
What are the key properties of 5-amino-N-methyl-2-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide?
5-amino-N-methyl-2-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 315.35 g/mol, XLogP of 0.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-methyl-2-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 62158780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).