3-(methylamino)-N-(2-methyloxolan-3-yl)-4-nitrobenzenesulfonamide

C12H17N3O5S — CID 82845654

IUPAC3-(methylamino)-N-(2-methyloxolan-3-yl)-4-nitrobenzenesulfonamide
SMILESCNc1cc(S(=O)(=O)NC2CCOC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5S/c1-8-10(5-6-20-8)14-21(18,19)9-3-4-12(15(16)17)11(7-9)13-2/h3-4,7-8,10,13-14H,5-6H2,1-2H3
InChIKeyCOHYWUNTEMANCA-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.09
Rot. Bonds5

About 3-(methylamino)-N-(2-methyloxolan-3-yl)-4-nitrobenzenesulfonamide

3-(methylamino)-N-(2-methyloxolan-3-yl)-4-nitrobenzenesulfonamide (PubChem CID 82845654) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 3-(methylamino)-N-(2-methyloxolan-3-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-(methylamino)-N-(2-methyloxolan-3-yl)-4-nitrobenzenesulfonamide
PubChem CID82845654
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name3-(methylamino)-N-(2-methyloxolan-3-yl)-4-nitrobenzenesulfonamide
SMILESCNc1cc(S(=O)(=O)NC2CCOC2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O5S/c1-8-10(5-6-20-8)14-21(18,19)9-3-4-12(15(16)17)11(7-9)13-2/h3-4,7-8,10,13-14H,5-6H2,1-2H3
InChIKeyCOHYWUNTEMANCA-UHFFFAOYSA-N
XLogP1.09
TPSA110.57 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 ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

4-hydrazinyl-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide
CID 82729356
4-amino-N-(2-methyloxolan-3-yl)-3-nitrobenzenesulfonamide
CID 82729066
3-(methylamino)-4-nitro-N-(oxan-4-yl)benzenesulfonamide
CID 82845360
N-cyclohexyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82845956
5-amino-N-(2-methyloxolan-3-yl)-4-nitrothiophene-2-sulfonamide
CID 82737437
N-ethyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854112
N-cyclopropyl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854203
3-(aminomethyl)-4-methoxy-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 106076121
N-(2,2-dimethylpropyl)-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82847734
4-(1-aminoethyl)-N-(2-methyloxolan-3-yl)benzenesulfonamide
CID 82728733
2-chloro-N-(2-methyloxolan-3-yl)quinoline-6-sulfonamide
CID 82726200
2-[4-[(2-methyloxolan-3-yl)sulfamoyl]phenyl]ethanethioamide
CID 82728260

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-N-(2-methyloxolan-3-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of 3-(methylamino)-N-(2-methyloxolan-3-yl)-4-nitrobenzenesulfonamide (CID 82845654) is 3-(methylamino)-N-(2-methyloxolan-3-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for 3-(methylamino)-N-(2-methyloxolan-3-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for 3-(methylamino)-N-(2-methyloxolan-3-yl)-4-nitrobenzenesulfonamide is CNc1cc(S(=O)(=O)NC2CCOC2C)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(methylamino)-N-(2-methyloxolan-3-yl)-4-nitrobenzenesulfonamide?
The InChIKey is COHYWUNTEMANCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-8-10(5-6-20-8)14-21(18,19)9-3-4-12(15(16)17)11(7-9)13-2/h3-4,7-8,10,13-14H,5-6H2,1-2H3.
What are the key properties of 3-(methylamino)-N-(2-methyloxolan-3-yl)-4-nitrobenzenesulfonamide?
3-(methylamino)-N-(2-methyloxolan-3-yl)-4-nitrobenzenesulfonamide has a molecular weight of 315.35 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-N-(2-methyloxolan-3-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 82845654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).