3-chloro-N-(6-methoxy-3-pyridinyl)-4-methyl-5-nitrobenzenesulfonamide

C13H12ClN3O5S — CID 18289582

IUPAC3-chloro-N-(6-methoxy-3-pyridinyl)-4-methyl-5-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)cn1
InChIInChI=1S/C13H12ClN3O5S/c1-8-11(14)5-10(6-12(8)17(18)19)23(20,21)16-9-3-4-13(22-2)15-7-9/h3-7,16H,1-2H3
InChIKeySGUYOLWLNCZCTI-UHFFFAOYSA-N
MW357.78 g/mol
LogP2.76
Rot. Bonds5

About 3-chloro-N-(6-methoxy-3-pyridinyl)-4-methyl-5-nitrobenzenesulfonamide

3-chloro-N-(6-methoxy-3-pyridinyl)-4-methyl-5-nitrobenzenesulfonamide (PubChem CID 18289582) has the molecular formula C13H12ClN3O5S and a molecular weight of 357.78 g/mol. Its IUPAC name is 3-chloro-N-(6-methoxy-3-pyridinyl)-4-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(6-methoxy-3-pyridinyl)-4-methyl-5-nitrobenzenesulfonamide
PubChem CID18289582
Molecular FormulaC13H12ClN3O5S
Molecular Weight357.78 g/mol
Exact Mass357.02
IUPAC Name3-chloro-N-(6-methoxy-3-pyridinyl)-4-methyl-5-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)cn1
InChIInChI=1S/C13H12ClN3O5S/c1-8-11(14)5-10(6-12(8)17(18)19)23(20,21)16-9-3-4-13(22-2)15-7-9/h3-7,16H,1-2H3
InChIKeySGUYOLWLNCZCTI-UHFFFAOYSA-N
XLogP2.76
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.78
LogP ≤ 52.76
H-Bond Donors ≤ 51
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

3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 27993527
3-chloro-N-(3-ethoxyphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 60534366
3-chloro-N-[4-(difluoromethoxy)phenyl]-4-methyl-5-nitrobenzenesulfonamide
CID 8514887
3-chloro-N-(2-methoxy-5-methylphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8513789
5-chloro-6-hydrazinyl-N-(6-methoxy-3-pyridinyl)pyridine-3-sulfonamide
CID 64606447
3-chloro-4-methyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-nitrobenzenesulfonamide
CID 43069570
3-chloro-4-methyl-N-(3-methylsulfanylphenyl)-5-nitrobenzenesulfonamide
CID 27993350
3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461
N-(3-acetylphenyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 33010320
3-chloro-4-methyl-5-nitro-N-(2-oxo-3H-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 75534001
N-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 18278938
6-amino-N-(6-methoxy-3-pyridinyl)pyridine-3-sulfonamide
CID 62149708

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(6-methoxy-3-pyridinyl)-4-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 3-chloro-N-(6-methoxy-3-pyridinyl)-4-methyl-5-nitrobenzenesulfonamide (CID 18289582) is 3-chloro-N-(6-methoxy-3-pyridinyl)-4-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(6-methoxy-3-pyridinyl)-4-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-(6-methoxy-3-pyridinyl)-4-methyl-5-nitrobenzenesulfonamide is COc1ccc(NS(=O)(=O)c2cc(Cl)c(C)c([N+](=O)[O-])c2)cn1.
What is the InChIKey of 3-chloro-N-(6-methoxy-3-pyridinyl)-4-methyl-5-nitrobenzenesulfonamide?
The InChIKey is SGUYOLWLNCZCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O5S/c1-8-11(14)5-10(6-12(8)17(18)19)23(20,21)16-9-3-4-13(22-2)15-7-9/h3-7,16H,1-2H3.
What are the key properties of 3-chloro-N-(6-methoxy-3-pyridinyl)-4-methyl-5-nitrobenzenesulfonamide?
3-chloro-N-(6-methoxy-3-pyridinyl)-4-methyl-5-nitrobenzenesulfonamide has a molecular weight of 357.78 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(6-methoxy-3-pyridinyl)-4-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 18289582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).