N,2,3-trimethyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide

C15H22N2O5S — CID 86825297

IUPACN,2,3-trimethyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N(C)CC2CCCCO2)c1C
InChIInChI=1S/C15H22N2O5S/c1-11-8-13(17(18)19)9-15(12(11)2)23(20,21)16(3)10-14-6-4-5-7-22-14/h8-9,14H,4-7,10H2,1-3H3
InChIKeyKUCYYAMEYBFBDI-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.40
Rot. Bonds5

About N,2,3-trimethyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide

N,2,3-trimethyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide (PubChem CID 86825297) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is N,2,3-trimethyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN,2,3-trimethyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide
PubChem CID86825297
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC NameN,2,3-trimethyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N(C)CC2CCCCO2)c1C
InChIInChI=1S/C15H22N2O5S/c1-11-8-13(17(18)19)9-15(12(11)2)23(20,21)16(3)10-14-6-4-5-7-22-14/h8-9,14H,4-7,10H2,1-3H3
InChIKeyKUCYYAMEYBFBDI-UHFFFAOYSA-N
XLogP2.40
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-bromo-2-chloro-N-methyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 119040582
4-chloro-N-methyl-2-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 86825290
3-amino-5-bromo-N,2-dimethyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 114379300
5-amino-N-methyl-4-nitro-N-(oxan-2-ylmethyl)thiophene-2-sulfonamide
CID 80730050
5-amino-N-methyl-2-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 62158780
3-fluoro-N-methyl-4-nitro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 82846972
4-amino-3-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 82843648
2-cyano-N-methyl-N-[[(2R)-oxan-2-yl]methyl]benzenesulfonamide
CID 94195591
4-fluoro-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 60750571
4-hydroxy-N-methyl-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 61435824
N,3-dimethyl-N-(oxan-2-ylmethyl)-4-propan-2-yloxybenzenesulfonamide
CID 86825288
N,2,4,6-tetramethyl-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 110733201

Frequently Asked Questions

What is the IUPAC name of N,2,3-trimethyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of N,2,3-trimethyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide (CID 86825297) is N,2,3-trimethyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N,2,3-trimethyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for N,2,3-trimethyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N(C)CC2CCCCO2)c1C.
What is the InChIKey of N,2,3-trimethyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide?
The InChIKey is KUCYYAMEYBFBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-11-8-13(17(18)19)9-15(12(11)2)23(20,21)16(3)10-14-6-4-5-7-22-14/h8-9,14H,4-7,10H2,1-3H3.
What are the key properties of N,2,3-trimethyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide?
N,2,3-trimethyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide has a molecular weight of 342.42 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,3-trimethyl-5-nitro-N-(oxan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 86825297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).