2-methyl-6-nitro-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzenesulfonamide

C15H15N5O4S — CID 95974571

IUPAC2-methyl-6-nitro-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N[C@H](C)c1nnc2ccccn12
InChIInChI=1S/C15H15N5O4S/c1-10-6-5-7-12(20(21)22)14(10)25(23,24)18-11(2)15-17-16-13-8-3-4-9-19(13)15/h3-9,11,18H,1-2H3/t11-/m1/s1
InChIKeyBPVLFUBZPRKGHQ-LLVKDONJSA-N
MW361.38 g/mol
LogP1.99
Rot. Bonds5

About 2-methyl-6-nitro-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzenesulfonamide

2-methyl-6-nitro-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzenesulfonamide (PubChem CID 95974571) has the molecular formula C15H15N5O4S and a molecular weight of 361.38 g/mol. Its IUPAC name is 2-methyl-6-nitro-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methyl-6-nitro-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzenesulfonamide
PubChem CID95974571
Molecular FormulaC15H15N5O4S
Molecular Weight361.38 g/mol
Exact Mass361.08
IUPAC Name2-methyl-6-nitro-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzenesulfonamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N[C@H](C)c1nnc2ccccn12
InChIInChI=1S/C15H15N5O4S/c1-10-6-5-7-12(20(21)22)14(10)25(23,24)18-11(2)15-17-16-13-8-3-4-9-19(13)15/h3-9,11,18H,1-2H3/t11-/m1/s1
InChIKeyBPVLFUBZPRKGHQ-LLVKDONJSA-N
XLogP1.99
TPSA119.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1,3,5-trimethyl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrazole-4-sulfonamide
CID 78820595
2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide
CID 51946487
N-(1-cyanoethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61123240
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
N-(1-hydroxy-3-methylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide
CID 79256063
3-[(1S)-1-[[ethyl(methyl)sulfamoyl]amino]ethyl]-[1,2,4]triazolo[4,3-a]pyridine
CID 97055792
2-cyclopropyl-2-[(2-methyl-6-nitrophenyl)sulfonylamino]acetic acid
CID 62695587
(2R)-4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid
CID 104933741
4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid
CID 61244233
N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-6-nitrobenzenesulfonamide
CID 93084012
ethyl 2-nitro-5-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]benzoate
CID 133373479
4-methoxy-3-nitro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 51247677

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-nitro-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzenesulfonamide?
The IUPAC name of 2-methyl-6-nitro-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzenesulfonamide (CID 95974571) is 2-methyl-6-nitro-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 2-methyl-6-nitro-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 2-methyl-6-nitro-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzenesulfonamide is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N[C@H](C)c1nnc2ccccn12.
What is the InChIKey of 2-methyl-6-nitro-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzenesulfonamide?
The InChIKey is BPVLFUBZPRKGHQ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H15N5O4S/c1-10-6-5-7-12(20(21)22)14(10)25(23,24)18-11(2)15-17-16-13-8-3-4-9-19(13)15/h3-9,11,18H,1-2H3/t11-/m1/s1.
What are the key properties of 2-methyl-6-nitro-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzenesulfonamide?
2-methyl-6-nitro-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzenesulfonamide has a molecular weight of 361.38 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-nitro-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 95974571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).