4-(2-chloroethyl)-N-(3-methoxypropyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide

C18H23ClN2O3S — CID 4209599

IUPAC4-(2-chloroethyl)-N-(3-methoxypropyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCOCCCN(Cc1ccccn1)S(=O)(=O)c1ccc(CCCl)cc1
InChIInChI=1S/C18H23ClN2O3S/c1-24-14-4-13-21(15-17-5-2-3-12-20-17)25(22,23)18-8-6-16(7-9-18)10-11-19/h2-3,5-9,12H,4,10-11,13-15H2,1H3
InChIKeyCMLQGMPZMVEDPI-UHFFFAOYSA-N
MW382.91 g/mol
LogP3.09
Rot. Bonds10

About 4-(2-chloroethyl)-N-(3-methoxypropyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide

4-(2-chloroethyl)-N-(3-methoxypropyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide (PubChem CID 4209599) has the molecular formula C18H23ClN2O3S and a molecular weight of 382.91 g/mol. Its IUPAC name is 4-(2-chloroethyl)-N-(3-methoxypropyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-chloroethyl)-N-(3-methoxypropyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
PubChem CID4209599
Molecular FormulaC18H23ClN2O3S
Molecular Weight382.91 g/mol
Exact Mass382.11
IUPAC Name4-(2-chloroethyl)-N-(3-methoxypropyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
SMILESCOCCCN(Cc1ccccn1)S(=O)(=O)c1ccc(CCCl)cc1
InChIInChI=1S/C18H23ClN2O3S/c1-24-14-4-13-21(15-17-5-2-3-12-20-17)25(22,23)18-8-6-16(7-9-18)10-11-19/h2-3,5-9,12H,4,10-11,13-15H2,1H3
InChIKeyCMLQGMPZMVEDPI-UHFFFAOYSA-N
XLogP3.09
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.91
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-N-(3-methoxypropyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-(2-chloroethyl)-N-(3-methoxypropyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide (CID 4209599) is 4-(2-chloroethyl)-N-(3-methoxypropyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-(2-chloroethyl)-N-(3-methoxypropyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-(2-chloroethyl)-N-(3-methoxypropyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide is COCCCN(Cc1ccccn1)S(=O)(=O)c1ccc(CCCl)cc1.
What is the InChIKey of 4-(2-chloroethyl)-N-(3-methoxypropyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide?
The InChIKey is CMLQGMPZMVEDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O3S/c1-24-14-4-13-21(15-17-5-2-3-12-20-17)25(22,23)18-8-6-16(7-9-18)10-11-19/h2-3,5-9,12H,4,10-11,13-15H2,1H3.
What are the key properties of 4-(2-chloroethyl)-N-(3-methoxypropyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide?
4-(2-chloroethyl)-N-(3-methoxypropyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide has a molecular weight of 382.91 g/mol, XLogP of 3.09, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-N-(3-methoxypropyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 4209599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).