4-(methylamino)-2-nitro-N-(oxan-4-yl)benzenesulfonamide

C12H17N3O5S — CID 62146487

IUPAC4-(methylamino)-2-nitro-N-(oxan-4-yl)benzenesulfonamide
SMILESCNc1ccc(S(=O)(=O)NC2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O5S/c1-13-10-2-3-12(11(8-10)15(16)17)21(18,19)14-9-4-6-20-7-5-9/h2-3,8-9,13-14H,4-7H2,1H3
InChIKeyQNRBNUFRECGTKU-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.09
Rot. Bonds5

About 4-(methylamino)-2-nitro-N-(oxan-4-yl)benzenesulfonamide

4-(methylamino)-2-nitro-N-(oxan-4-yl)benzenesulfonamide (PubChem CID 62146487) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 4-(methylamino)-2-nitro-N-(oxan-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(methylamino)-2-nitro-N-(oxan-4-yl)benzenesulfonamide
PubChem CID62146487
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name4-(methylamino)-2-nitro-N-(oxan-4-yl)benzenesulfonamide
SMILESCNc1ccc(S(=O)(=O)NC2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O5S/c1-13-10-2-3-12(11(8-10)15(16)17)21(18,19)14-9-4-6-20-7-5-9/h2-3,8-9,13-14H,4-7H2,1H3
InChIKeyQNRBNUFRECGTKU-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

N-cyclopentyl-4-(methylamino)-2-nitrobenzenesulfonamide
CID 62149673
3-(methylamino)-4-nitro-N-(oxan-4-yl)benzenesulfonamide
CID 82845360
4-chloro-N-cyclopropyl-2-nitrobenzenesulfonamide
CID 5188456
4-hydrazinyl-N-(3-methylcyclopentyl)-2-nitrobenzenesulfonamide
CID 114548119
4-(methylamino)-2-nitro-N-propylbenzenesulfonamide
CID 62148432
4-bromo-3-nitro-N-(oxan-4-yl)benzenesulfonamide
CID 90100934
5-(methylamino)-2-nitro-N-(oxan-4-yl)benzamide
CID 62170106
N-methyl-3-morpholin-4-ylsulfonyl-4-nitroaniline
CID 62149643
4-(methylamino)-2-nitro-N-thiophen-3-ylbenzenesulfonamide
CID 66355471
N-cyclohexyl-4,5-dimethyl-2-nitrobenzenesulfonamide
CID 61222962
N-(3-aminocyclobutyl)-4-fluoro-2-nitrobenzenesulfonamide
CID 43597679
N-(2-methylcyclopropyl)-2-nitro-4-(propylamino)benzenesulfonamide
CID 62408264

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-2-nitro-N-(oxan-4-yl)benzenesulfonamide?
The IUPAC name of 4-(methylamino)-2-nitro-N-(oxan-4-yl)benzenesulfonamide (CID 62146487) is 4-(methylamino)-2-nitro-N-(oxan-4-yl)benzenesulfonamide.
What is the SMILES notation for 4-(methylamino)-2-nitro-N-(oxan-4-yl)benzenesulfonamide?
The canonical SMILES for 4-(methylamino)-2-nitro-N-(oxan-4-yl)benzenesulfonamide is CNc1ccc(S(=O)(=O)NC2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(methylamino)-2-nitro-N-(oxan-4-yl)benzenesulfonamide?
The InChIKey is QNRBNUFRECGTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-13-10-2-3-12(11(8-10)15(16)17)21(18,19)14-9-4-6-20-7-5-9/h2-3,8-9,13-14H,4-7H2,1H3.
What are the key properties of 4-(methylamino)-2-nitro-N-(oxan-4-yl)benzenesulfonamide?
4-(methylamino)-2-nitro-N-(oxan-4-yl)benzenesulfonamide 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 4-(methylamino)-2-nitro-N-(oxan-4-yl)benzenesulfonamide is sourced from PubChem (CID 62146487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).