N,N-dimethyl-3-[(2-nitro-3-pyridinyl)oxymethyl]benzenesulfonamide

C14H15N3O5S — CID 8896319

IUPACN,N-dimethyl-3-[(2-nitro-3-pyridinyl)oxymethyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(COc2cccnc2[N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O5S/c1-16(2)23(20,21)12-6-3-5-11(9-12)10-22-13-7-4-8-15-14(13)17(18)19/h3-9H,10H2,1-2H3
InChIKeyBNAZJTUFQDYAJU-UHFFFAOYSA-N
MW337.36 g/mol
LogP1.82
Rot. Bonds6

About N,N-dimethyl-3-[(2-nitro-3-pyridinyl)oxymethyl]benzenesulfonamide

N,N-dimethyl-3-[(2-nitro-3-pyridinyl)oxymethyl]benzenesulfonamide (PubChem CID 8896319) has the molecular formula C14H15N3O5S and a molecular weight of 337.36 g/mol. Its IUPAC name is N,N-dimethyl-3-[(2-nitro-3-pyridinyl)oxymethyl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[(2-nitro-3-pyridinyl)oxymethyl]benzenesulfonamide
PubChem CID8896319
Molecular FormulaC14H15N3O5S
Molecular Weight337.36 g/mol
Exact Mass337.07
IUPAC NameN,N-dimethyl-3-[(2-nitro-3-pyridinyl)oxymethyl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(COc2cccnc2[N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O5S/c1-16(2)23(20,21)12-6-3-5-11(9-12)10-22-13-7-4-8-15-14(13)17(18)19/h3-9H,10H2,1-2H3
InChIKeyBNAZJTUFQDYAJU-UHFFFAOYSA-N
XLogP1.82
TPSA102.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 51.82
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[(2-nitro-3-pyridinyl)oxymethyl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-3-[(2-nitro-3-pyridinyl)oxymethyl]benzenesulfonamide (CID 8896319) is N,N-dimethyl-3-[(2-nitro-3-pyridinyl)oxymethyl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-3-[(2-nitro-3-pyridinyl)oxymethyl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-3-[(2-nitro-3-pyridinyl)oxymethyl]benzenesulfonamide is CN(C)S(=O)(=O)c1cccc(COc2cccnc2[N+](=O)[O-])c1.
What is the InChIKey of N,N-dimethyl-3-[(2-nitro-3-pyridinyl)oxymethyl]benzenesulfonamide?
The InChIKey is BNAZJTUFQDYAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5S/c1-16(2)23(20,21)12-6-3-5-11(9-12)10-22-13-7-4-8-15-14(13)17(18)19/h3-9H,10H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[(2-nitro-3-pyridinyl)oxymethyl]benzenesulfonamide?
N,N-dimethyl-3-[(2-nitro-3-pyridinyl)oxymethyl]benzenesulfonamide has a molecular weight of 337.36 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[(2-nitro-3-pyridinyl)oxymethyl]benzenesulfonamide is sourced from PubChem (CID 8896319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).