3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]-N-methyl-N-[2-(2H-triazol-4-yl)ethyl]azetidine-1-carboxamide

C22H24ClN5O3S — CID 162745950

IUPAC3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]-N-methyl-N-[2-(2H-triazol-4-yl)ethyl]azetidine-1-carboxamide
SMILESCN(CCc1cn[nH]n1)C(=O)N1CC(c2ccc(-c3ccc(S(C)(=O)=O)cc3Cl)cc2)C1
InChIInChI=1S/C22H24ClN5O3S/c1-27(10-9-18-12-24-26-25-18)22(29)28-13-17(14-28)15-3-5-16(6-4-15)20-8-7-19(11-21(20)23)32(2,30)31/h3-8,11-12,17H,9-10,13-14H2,1-2H3,(H,24,25,26)
InChIKeyYLCWYDFHDOWKSX-UHFFFAOYSA-N
MW473.99 g/mol
LogP3.22
Rot. Bonds6

About 3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]-N-methyl-N-[2-(2H-triazol-4-yl)ethyl]azetidine-1-carboxamide

3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]-N-methyl-N-[2-(2H-triazol-4-yl)ethyl]azetidine-1-carboxamide (PubChem CID 162745950) has the molecular formula C22H24ClN5O3S and a molecular weight of 473.99 g/mol. Its IUPAC name is 3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]-N-methyl-N-[2-(2H-triazol-4-yl)ethyl]azetidine-1-carboxamide.

Molecular Properties

Compound Name3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]-N-methyl-N-[2-(2H-triazol-4-yl)ethyl]azetidine-1-carboxamide
PubChem CID162745950
Molecular FormulaC22H24ClN5O3S
Molecular Weight473.99 g/mol
Exact Mass473.13
IUPAC Name3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]-N-methyl-N-[2-(2H-triazol-4-yl)ethyl]azetidine-1-carboxamide
SMILESCN(CCc1cn[nH]n1)C(=O)N1CC(c2ccc(-c3ccc(S(C)(=O)=O)cc3Cl)cc2)C1
InChIInChI=1S/C22H24ClN5O3S/c1-27(10-9-18-12-24-26-25-18)22(29)28-13-17(14-28)15-3-5-16(6-4-15)20-8-7-19(11-21(20)23)32(2,30)31/h3-8,11-12,17H,9-10,13-14H2,1-2H3,(H,24,25,26)
InChIKeyYLCWYDFHDOWKSX-UHFFFAOYSA-N
XLogP3.22
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.99
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]-N-methyl-N-[2-(2H-triazol-4-yl)ethyl]azetidine-1-carboxamide?
The IUPAC name of 3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]-N-methyl-N-[2-(2H-triazol-4-yl)ethyl]azetidine-1-carboxamide (CID 162745950) is 3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]-N-methyl-N-[2-(2H-triazol-4-yl)ethyl]azetidine-1-carboxamide.
What is the SMILES notation for 3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]-N-methyl-N-[2-(2H-triazol-4-yl)ethyl]azetidine-1-carboxamide?
The canonical SMILES for 3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]-N-methyl-N-[2-(2H-triazol-4-yl)ethyl]azetidine-1-carboxamide is CN(CCc1cn[nH]n1)C(=O)N1CC(c2ccc(-c3ccc(S(C)(=O)=O)cc3Cl)cc2)C1.
What is the InChIKey of 3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]-N-methyl-N-[2-(2H-triazol-4-yl)ethyl]azetidine-1-carboxamide?
The InChIKey is YLCWYDFHDOWKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3S/c1-27(10-9-18-12-24-26-25-18)22(29)28-13-17(14-28)15-3-5-16(6-4-15)20-8-7-19(11-21(20)23)32(2,30)31/h3-8,11-12,17H,9-10,13-14H2,1-2H3,(H,24,25,26).
What are the key properties of 3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]-N-methyl-N-[2-(2H-triazol-4-yl)ethyl]azetidine-1-carboxamide?
3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]-N-methyl-N-[2-(2H-triazol-4-yl)ethyl]azetidine-1-carboxamide has a molecular weight of 473.99 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chloro-4-methylsulfonylphenyl)phenyl]-N-methyl-N-[2-(2H-triazol-4-yl)ethyl]azetidine-1-carboxamide is sourced from PubChem (CID 162745950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).