N,2-dimethyl-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide

C14H15N3O4S — CID 86984238

IUPACN,2-dimethyl-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(C)Cc1cccnc1
InChIInChI=1S/C14H15N3O4S/c1-11-8-13(17(18)19)5-6-14(11)22(20,21)16(2)10-12-4-3-7-15-9-12/h3-9H,10H2,1-2H3
InChIKeyKBEWYBVPMRZBCV-UHFFFAOYSA-N
MW321.36 g/mol
LogP2.12
Rot. Bonds5

About N,2-dimethyl-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide

N,2-dimethyl-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 86984238) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is N,2-dimethyl-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN,2-dimethyl-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
PubChem CID86984238
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC NameN,2-dimethyl-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(C)Cc1cccnc1
InChIInChI=1S/C14H15N3O4S/c1-11-8-13(17(18)19)5-6-14(11)22(20,21)16(2)10-12-4-3-7-15-9-12/h3-9H,10H2,1-2H3
InChIKeyKBEWYBVPMRZBCV-UHFFFAOYSA-N
XLogP2.12
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 52.12
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

N,4,5-trimethyl-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 86825261
2-amino-N,4,5-trimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 43563351
2-(bromomethyl)-N-methyl-4-nitro-N-(pyridin-3-ylmethyl)aniline
CID 107080346
N,N,2-trimethyl-4-nitrobenzenesulfonamide
CID 37477641
4-chloro-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 47103942
4-bromo-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 116528118
N-[(4-ethylphenyl)methyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 7937691
N-(3-amino-2,2-dimethylpropyl)-N,2-dimethyl-4-nitrobenzenesulfonamide
CID 79646526
2-fluoro-4-(hydroxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 79178544
N,N-diethyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzenesulfonamide
CID 9183425
4-cyano-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 3583133
N-methyl-2-phenyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 86922552

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of N,2-dimethyl-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 86984238) is N,2-dimethyl-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N,2-dimethyl-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for N,2-dimethyl-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide is Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(C)Cc1cccnc1.
What is the InChIKey of N,2-dimethyl-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is KBEWYBVPMRZBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c1-11-8-13(17(18)19)5-6-14(11)22(20,21)16(2)10-12-4-3-7-15-9-12/h3-9H,10H2,1-2H3.
What are the key properties of N,2-dimethyl-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide?
N,2-dimethyl-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 321.36 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 86984238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).