N,4,5-trimethyl-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide

C15H17N3O4S — CID 86825261

IUPACN,4,5-trimethyl-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)N(C)Cc2cccnc2)cc1C
InChIInChI=1S/C15H17N3O4S/c1-11-7-14(18(19)20)15(8-12(11)2)23(21,22)17(3)10-13-5-4-6-16-9-13/h4-9H,10H2,1-3H3
InChIKeyXNSCVQZVCGALPP-UHFFFAOYSA-N
MW335.39 g/mol
LogP2.43
Rot. Bonds5

About N,4,5-trimethyl-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide

N,4,5-trimethyl-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide (PubChem CID 86825261) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is N,4,5-trimethyl-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound NameN,4,5-trimethyl-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
PubChem CID86825261
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC NameN,4,5-trimethyl-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(S(=O)(=O)N(C)Cc2cccnc2)cc1C
InChIInChI=1S/C15H17N3O4S/c1-11-7-14(18(19)20)15(8-12(11)2)23(21,22)17(3)10-13-5-4-6-16-9-13/h4-9H,10H2,1-3H3
InChIKeyXNSCVQZVCGALPP-UHFFFAOYSA-N
XLogP2.43
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 52.43
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,2-dimethyl-4-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 86984238
2-amino-N,4,5-trimethyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 43563351
N,N-diethyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzenesulfonamide
CID 9183425
4-chloro-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 47103942
N-methyl-2-phenyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 86922552
N-methyl-N-(pyridin-3-ylmethyl)methanesulfonamide
CID 58150961
5-amino-2,4-difluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 43563355
4-bromo-2-fluoro-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 116528118
4-chloro-N-(4-chlorophenyl)-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 52708249
2-[methyl(pyridin-3-ylmethyl)sulfamoyl]benzoic acid
CID 43471408
2-fluoro-4-(hydroxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 79178544
4-cyano-N-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 3583133

Frequently Asked Questions

What is the IUPAC name of N,4,5-trimethyl-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The IUPAC name of N,4,5-trimethyl-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide (CID 86825261) is N,4,5-trimethyl-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide.
What is the SMILES notation for N,4,5-trimethyl-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The canonical SMILES for N,4,5-trimethyl-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide is Cc1cc([N+](=O)[O-])c(S(=O)(=O)N(C)Cc2cccnc2)cc1C.
What is the InChIKey of N,4,5-trimethyl-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide?
The InChIKey is XNSCVQZVCGALPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-11-7-14(18(19)20)15(8-12(11)2)23(21,22)17(3)10-13-5-4-6-16-9-13/h4-9H,10H2,1-3H3.
What are the key properties of N,4,5-trimethyl-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide?
N,4,5-trimethyl-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide has a molecular weight of 335.39 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,4,5-trimethyl-2-nitro-N-(pyridin-3-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 86825261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).