3-(azetidine-1-carbonyl)-4-chloro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide

C18H19ClN2O4S — CID 17446758

IUPAC3-(azetidine-1-carbonyl)-4-chloro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC2)c1
InChIInChI=1S/C18H19ClN2O4S/c1-20(16-6-3-4-7-17(16)25-2)26(23,24)13-8-9-15(19)14(12-13)18(22)21-10-5-11-21/h3-4,6-9,12H,5,10-11H2,1-2H3
InChIKeyWGTNIOZHSQMBQK-UHFFFAOYSA-N
MW394.88 g/mol
LogP3.02
Rot. Bonds5

About 3-(azetidine-1-carbonyl)-4-chloro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide

3-(azetidine-1-carbonyl)-4-chloro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide (PubChem CID 17446758) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is 3-(azetidine-1-carbonyl)-4-chloro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(azetidine-1-carbonyl)-4-chloro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide
PubChem CID17446758
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Name3-(azetidine-1-carbonyl)-4-chloro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide
SMILESCOc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC2)c1
InChIInChI=1S/C18H19ClN2O4S/c1-20(16-6-3-4-7-17(16)25-2)26(23,24)13-8-9-15(19)14(12-13)18(22)21-10-5-11-21/h3-4,6-9,12H,5,10-11H2,1-2H3
InChIKeyWGTNIOZHSQMBQK-UHFFFAOYSA-N
XLogP3.02
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(azetidine-1-carbonyl)-4-chloro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-(azetidine-1-carbonyl)-4-chloro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide (CID 17446758) is 3-(azetidine-1-carbonyl)-4-chloro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-(azetidine-1-carbonyl)-4-chloro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-(azetidine-1-carbonyl)-4-chloro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide is COc1ccccc1N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC2)c1.
What is the InChIKey of 3-(azetidine-1-carbonyl)-4-chloro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide?
The InChIKey is WGTNIOZHSQMBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c1-20(16-6-3-4-7-17(16)25-2)26(23,24)13-8-9-15(19)14(12-13)18(22)21-10-5-11-21/h3-4,6-9,12H,5,10-11H2,1-2H3.
What are the key properties of 3-(azetidine-1-carbonyl)-4-chloro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide?
3-(azetidine-1-carbonyl)-4-chloro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide has a molecular weight of 394.88 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidine-1-carbonyl)-4-chloro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 17446758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).