4-(2-chloroethyl)-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide

C15H17ClN2O2S — CID 114701663

IUPAC4-(2-chloroethyl)-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
SMILESCc1cnccc1CNS(=O)(=O)c1ccc(CCCl)cc1
InChIInChI=1S/C15H17ClN2O2S/c1-12-10-17-9-7-14(12)11-18-21(19,20)15-4-2-13(3-5-15)6-8-16/h2-5,7,9-10,18H,6,8,11H2,1H3
InChIKeyOBIJKAKSEJISTG-UHFFFAOYSA-N
MW324.83 g/mol
LogP2.65
Rot. Bonds6

About 4-(2-chloroethyl)-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide

4-(2-chloroethyl)-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide (PubChem CID 114701663) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is 4-(2-chloroethyl)-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(2-chloroethyl)-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
PubChem CID114701663
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Name4-(2-chloroethyl)-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
SMILESCc1cnccc1CNS(=O)(=O)c1ccc(CCCl)cc1
InChIInChI=1S/C15H17ClN2O2S/c1-12-10-17-9-7-14(12)11-18-21(19,20)15-4-2-13(3-5-15)6-8-16/h2-5,7,9-10,18H,6,8,11H2,1H3
InChIKeyOBIJKAKSEJISTG-UHFFFAOYSA-N
XLogP2.65
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(cyanomethyl)-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 114700456
4-(2-chloroethyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 28719352
4-(1-hydroxyethyl)-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 114701636
4-(2-aminoethyl)-N-[(4-methyl-3-pyridinyl)methyl]benzenesulfonamide
CID 114955251
3-bromo-4-chloro-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 106546814
4-(2,4-dichlorophenyl)-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 58108469
N-[(3-methyl-4-pyridinyl)methyl]-1H-pyrazole-4-sulfonamide
CID 114701597
3-(methylaminomethyl)-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 106083517
3-(aminomethyl)-4-fluoro-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 114699441
4-(2-chloroethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 61348717
4-amino-2,6-dimethyl-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide
CID 114698288
4-(2-chloroethyl)-N-(1H-pyrazol-5-ylmethyl)benzenesulfonamide
CID 61286100

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide?
The IUPAC name of 4-(2-chloroethyl)-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide (CID 114701663) is 4-(2-chloroethyl)-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-(2-chloroethyl)-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-(2-chloroethyl)-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide is Cc1cnccc1CNS(=O)(=O)c1ccc(CCCl)cc1.
What is the InChIKey of 4-(2-chloroethyl)-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide?
The InChIKey is OBIJKAKSEJISTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c1-12-10-17-9-7-14(12)11-18-21(19,20)15-4-2-13(3-5-15)6-8-16/h2-5,7,9-10,18H,6,8,11H2,1H3.
What are the key properties of 4-(2-chloroethyl)-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide?
4-(2-chloroethyl)-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide has a molecular weight of 324.83 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-N-[(3-methyl-4-pyridinyl)methyl]benzenesulfonamide is sourced from PubChem (CID 114701663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).