1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine

C13H15ClN2O4S — CID 115767003

IUPAC1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
SMILESCC1=CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)cc2C)CC1
InChIInChI=1S/C13H15ClN2O4S/c1-9-3-5-15(6-4-9)21(19,20)13-8-12(16(17)18)11(14)7-10(13)2/h3,7-8H,4-6H2,1-2H3
InChIKeyDBPQASMNXINVMB-UHFFFAOYSA-N
MW330.79 g/mol
LogP2.90
Rot. Bonds3

About 1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine

1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine (PubChem CID 115767003) has the molecular formula C13H15ClN2O4S and a molecular weight of 330.79 g/mol. Its IUPAC name is 1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
PubChem CID115767003
Molecular FormulaC13H15ClN2O4S
Molecular Weight330.79 g/mol
Exact Mass330.04
IUPAC Name1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
SMILESCC1=CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)cc2C)CC1
InChIInChI=1S/C13H15ClN2O4S/c1-9-3-5-15(6-4-9)21(19,20)13-8-12(16(17)18)11(14)7-10(13)2/h3,7-8H,4-6H2,1-2H3
InChIKeyDBPQASMNXINVMB-UHFFFAOYSA-N
XLogP2.90
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

1-(3-fluoro-4-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 114408746
1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-2-ethylpyrrolidine
CID 81041435
1-(4-bromo-2,6-dichlorophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 115767032
1-(2,4-dimethyl-5-nitrophenyl)sulfonyl-4-methyl-1,4-diazepane
CID 162728083
1-(5-bromo-4-chlorothiophen-2-yl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 115767025
1-(4-bromophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine
CID 115767029
4-chloro-N-(2,2-dimethylcyclopropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042814
4-chloro-N-(cyclopropylmethyl)-2-methyl-5-nitrobenzenesulfonamide
CID 80709341
4-chloro-2-methyl-N-(3-methylbutan-2-yl)-5-nitrobenzenesulfonamide
CID 80709173
N-[[2-chloro-4-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]phenyl]methyl]ethanamine
CID 107091719
1-(2,4-difluoro-5-nitrophenyl)sulfonylpiperidin-4-one
CID 30052415
3,4-difluoro-5-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]aniline
CID 114407733

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine (CID 115767003) is 1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine is CC1=CCN(S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)cc2C)CC1.
What is the InChIKey of 1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine?
The InChIKey is DBPQASMNXINVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O4S/c1-9-3-5-15(6-4-9)21(19,20)13-8-12(16(17)18)11(14)7-10(13)2/h3,7-8H,4-6H2,1-2H3.
What are the key properties of 1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine?
1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine has a molecular weight of 330.79 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methyl-5-nitrophenyl)sulfonyl-4-methyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 115767003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).