3-chloro-N-(2-chloroethyl)-4-(2,6-dimethoxyphenyl)benzenesulfonamide

C16H17Cl2NO4S — CID 162435606

IUPAC3-chloro-N-(2-chloroethyl)-4-(2,6-dimethoxyphenyl)benzenesulfonamide
SMILESCOc1cccc(OC)c1-c1ccc(S(=O)(=O)NCCCl)cc1Cl
InChIInChI=1S/C16H17Cl2NO4S/c1-22-14-4-3-5-15(23-2)16(14)12-7-6-11(10-13(12)18)24(20,21)19-9-8-17/h3-7,10,19H,8-9H2,1-2H3
InChIKeyWZAXHXLAKQTWFX-UHFFFAOYSA-N
MW390.29 g/mol
LogP3.54
Rot. Bonds7

About 3-chloro-N-(2-chloroethyl)-4-(2,6-dimethoxyphenyl)benzenesulfonamide

3-chloro-N-(2-chloroethyl)-4-(2,6-dimethoxyphenyl)benzenesulfonamide (PubChem CID 162435606) has the molecular formula C16H17Cl2NO4S and a molecular weight of 390.29 g/mol. Its IUPAC name is 3-chloro-N-(2-chloroethyl)-4-(2,6-dimethoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(2-chloroethyl)-4-(2,6-dimethoxyphenyl)benzenesulfonamide
PubChem CID162435606
Molecular FormulaC16H17Cl2NO4S
Molecular Weight390.29 g/mol
Exact Mass389.03
IUPAC Name3-chloro-N-(2-chloroethyl)-4-(2,6-dimethoxyphenyl)benzenesulfonamide
SMILESCOc1cccc(OC)c1-c1ccc(S(=O)(=O)NCCCl)cc1Cl
InChIInChI=1S/C16H17Cl2NO4S/c1-22-14-4-3-5-15(23-2)16(14)12-7-6-11(10-13(12)18)24(20,21)19-9-8-17/h3-7,10,19H,8-9H2,1-2H3
InChIKeyWZAXHXLAKQTWFX-UHFFFAOYSA-N
XLogP3.54
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-chloroethyl)-4-(2,6-dimethoxyphenyl)benzenesulfonamide?
The IUPAC name of 3-chloro-N-(2-chloroethyl)-4-(2,6-dimethoxyphenyl)benzenesulfonamide (CID 162435606) is 3-chloro-N-(2-chloroethyl)-4-(2,6-dimethoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(2-chloroethyl)-4-(2,6-dimethoxyphenyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-N-(2-chloroethyl)-4-(2,6-dimethoxyphenyl)benzenesulfonamide is COc1cccc(OC)c1-c1ccc(S(=O)(=O)NCCCl)cc1Cl.
What is the InChIKey of 3-chloro-N-(2-chloroethyl)-4-(2,6-dimethoxyphenyl)benzenesulfonamide?
The InChIKey is WZAXHXLAKQTWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO4S/c1-22-14-4-3-5-15(23-2)16(14)12-7-6-11(10-13(12)18)24(20,21)19-9-8-17/h3-7,10,19H,8-9H2,1-2H3.
What are the key properties of 3-chloro-N-(2-chloroethyl)-4-(2,6-dimethoxyphenyl)benzenesulfonamide?
3-chloro-N-(2-chloroethyl)-4-(2,6-dimethoxyphenyl)benzenesulfonamide has a molecular weight of 390.29 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-chloroethyl)-4-(2,6-dimethoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 162435606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).