6-chloro-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carbaldehyde

C13H14ClNO3S — CID 150636030

IUPAC6-chloro-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2CCC=C(C=O)C2Cl)cc1
InChIInChI=1S/C13H14ClNO3S/c1-10-4-6-12(7-5-10)19(17,18)15-8-2-3-11(9-16)13(15)14/h3-7,9,13H,2,8H2,1H3
InChIKeyIYXGIAJZTXJUJD-UHFFFAOYSA-N
MW299.78 g/mol
LogP2.08
Rot. Bonds3

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

6-chloro-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carbaldehyde (PubChem CID 150636030) has the molecular formula C13H14ClNO3S and a molecular weight of 299.78 g/mol. Its IUPAC name is 6-chloro-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carbaldehyde.

Molecular Properties

Compound Name6-chloro-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carbaldehyde
PubChem CID150636030
Molecular FormulaC13H14ClNO3S
Molecular Weight299.78 g/mol
Exact Mass299.04
IUPAC Name6-chloro-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2CCC=C(C=O)C2Cl)cc1
InChIInChI=1S/C13H14ClNO3S/c1-10-4-6-12(7-5-10)19(17,18)15-8-2-3-11(9-16)13(15)14/h3-7,9,13H,2,8H2,1H3
InChIKeyIYXGIAJZTXJUJD-UHFFFAOYSA-N
XLogP2.08
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.78
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 6-chloro-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
1-(4-methylphenyl)sulfonylpiperidine-2-carbaldehyde
CID 11140100
(4aS,8aS)-5,8-bis-(4-methylphenyl)sulfonyl-2,3,4a,6,7,8a-hexahydro-[1,4]dioxino[2,3-b]pyrazine
CID 6979389
(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine
CID 101249934
(1R,8S)-8-(benzenesulfonyl)-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-5-ene
CID 171360008
4-methyl-1-(4-methylphenyl)sulfonyl-2,3,6,7-tetrahydroazepine
CID 67224813
(11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene
CID 11396698
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
4-(4-tert-butylphenyl)-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane
CID 164682665
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carbaldehyde?
The IUPAC name of 6-chloro-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carbaldehyde (CID 150636030) is 6-chloro-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carbaldehyde.
What is the SMILES notation for 6-chloro-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carbaldehyde?
The canonical SMILES for 6-chloro-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carbaldehyde is Cc1ccc(S(=O)(=O)N2CCC=C(C=O)C2Cl)cc1.
What is the InChIKey of 6-chloro-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carbaldehyde?
The InChIKey is IYXGIAJZTXJUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3S/c1-10-4-6-12(7-5-10)19(17,18)15-8-2-3-11(9-16)13(15)14/h3-7,9,13H,2,8H2,1H3.
What are the key properties of 6-chloro-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carbaldehyde?
6-chloro-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carbaldehyde has a molecular weight of 299.78 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carbaldehyde is sourced from PubChem (CID 150636030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).