2-(4-chlorobutan-2-ylsulfonyl)-5-methyl-3-nitropyridine

C10H13ClN2O4S — CID 66280939

IUPAC2-(4-chlorobutan-2-ylsulfonyl)-5-methyl-3-nitropyridine
SMILESCc1cnc(S(=O)(=O)C(C)CCCl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13ClN2O4S/c1-7-5-9(13(14)15)10(12-6-7)18(16,17)8(2)3-4-11/h5-6,8H,3-4H2,1-2H3
InChIKeyBRWWWGZEYHRVIS-UHFFFAOYSA-N
MW292.74 g/mol
LogP2.09
Rot. Bonds5

About 2-(4-chlorobutan-2-ylsulfonyl)-5-methyl-3-nitropyridine

2-(4-chlorobutan-2-ylsulfonyl)-5-methyl-3-nitropyridine (PubChem CID 66280939) has the molecular formula C10H13ClN2O4S and a molecular weight of 292.74 g/mol. Its IUPAC name is 2-(4-chlorobutan-2-ylsulfonyl)-5-methyl-3-nitropyridine.

Molecular Properties

Compound Name2-(4-chlorobutan-2-ylsulfonyl)-5-methyl-3-nitropyridine
PubChem CID66280939
Molecular FormulaC10H13ClN2O4S
Molecular Weight292.74 g/mol
Exact Mass292.03
IUPAC Name2-(4-chlorobutan-2-ylsulfonyl)-5-methyl-3-nitropyridine
SMILESCc1cnc(S(=O)(=O)C(C)CCCl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13ClN2O4S/c1-7-5-9(13(14)15)10(12-6-7)18(16,17)8(2)3-4-11/h5-6,8H,3-4H2,1-2H3
InChIKeyBRWWWGZEYHRVIS-UHFFFAOYSA-N
XLogP2.09
TPSA90.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-methyl-3-nitropyridine-2-sulfonamide
CID 19378728
2-(4-chlorobutan-2-ylsulfonyl)-4-nitropyridine
CID 66136115
1-bromo-2-(4-chlorobutan-2-ylsulfonyl)-4-methyl-5-nitrobenzene
CID 114048097
2-chloro-5-methyl-3-nitropyridine
CID 139082293
2,5-dimethyl-3-nitropyridine
CID 12626468
3-(4-chlorobutan-2-ylsulfonyl)-1,2-difluoro-4-nitrobenzene
CID 66136563
5-methyl-3-nitro-2-propan-2-yloxypyridine
CID 124704568
(1S)-1-(5-methyl-3-nitro-2-pyridinyl)propan-1-amine
CID 130610698
2-(2-chloropentan-3-yl)-5-methyl-3-nitropyridine
CID 66277888
2-(3-chloropentan-2-yl)-5-methyl-3-nitropyridine
CID 66278767
1-N-(5-methyl-3-nitro-2-pyridinyl)propane-1,2-diamine
CID 66279622
1-(4-chlorobutan-2-ylsulfonyl)-3-fluoro-5-nitrobenzene
CID 66138801

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutan-2-ylsulfonyl)-5-methyl-3-nitropyridine?
The IUPAC name of 2-(4-chlorobutan-2-ylsulfonyl)-5-methyl-3-nitropyridine (CID 66280939) is 2-(4-chlorobutan-2-ylsulfonyl)-5-methyl-3-nitropyridine.
What is the SMILES notation for 2-(4-chlorobutan-2-ylsulfonyl)-5-methyl-3-nitropyridine?
The canonical SMILES for 2-(4-chlorobutan-2-ylsulfonyl)-5-methyl-3-nitropyridine is Cc1cnc(S(=O)(=O)C(C)CCCl)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-chlorobutan-2-ylsulfonyl)-5-methyl-3-nitropyridine?
The InChIKey is BRWWWGZEYHRVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O4S/c1-7-5-9(13(14)15)10(12-6-7)18(16,17)8(2)3-4-11/h5-6,8H,3-4H2,1-2H3.
What are the key properties of 2-(4-chlorobutan-2-ylsulfonyl)-5-methyl-3-nitropyridine?
2-(4-chlorobutan-2-ylsulfonyl)-5-methyl-3-nitropyridine has a molecular weight of 292.74 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutan-2-ylsulfonyl)-5-methyl-3-nitropyridine is sourced from PubChem (CID 66280939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).