1-[2-(2-chlorophenyl)acetyl]-N-(4-cyanophenyl)sulfonyl-2-methylazetidine-2-carboxamide

C20H18ClN3O4S — CID 46943974

IUPAC1-[2-(2-chlorophenyl)acetyl]-N-(4-cyanophenyl)sulfonyl-2-methylazetidine-2-carboxamide
SMILESCC1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)Cc1ccccc1Cl
InChIInChI=1S/C20H18ClN3O4S/c1-20(10-11-24(20)18(25)12-15-4-2-3-5-17(15)21)19(26)23-29(27,28)16-8-6-14(13-22)7-9-16/h2-9H,10-12H2,1H3,(H,23,26)
InChIKeyKEWGXJJWUPCHBN-UHFFFAOYSA-N
MW431.90 g/mol
LogP2.25
Rot. Bonds5

About 1-[2-(2-chlorophenyl)acetyl]-N-(4-cyanophenyl)sulfonyl-2-methylazetidine-2-carboxamide

1-[2-(2-chlorophenyl)acetyl]-N-(4-cyanophenyl)sulfonyl-2-methylazetidine-2-carboxamide (PubChem CID 46943974) has the molecular formula C20H18ClN3O4S and a molecular weight of 431.90 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)acetyl]-N-(4-cyanophenyl)sulfonyl-2-methylazetidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)acetyl]-N-(4-cyanophenyl)sulfonyl-2-methylazetidine-2-carboxamide
PubChem CID46943974
Molecular FormulaC20H18ClN3O4S
Molecular Weight431.90 g/mol
Exact Mass431.07
IUPAC Name1-[2-(2-chlorophenyl)acetyl]-N-(4-cyanophenyl)sulfonyl-2-methylazetidine-2-carboxamide
SMILESCC1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)Cc1ccccc1Cl
InChIInChI=1S/C20H18ClN3O4S/c1-20(10-11-24(20)18(25)12-15-4-2-3-5-17(15)21)19(26)23-29(27,28)16-8-6-14(13-22)7-9-16/h2-9H,10-12H2,1H3,(H,23,26)
InChIKeyKEWGXJJWUPCHBN-UHFFFAOYSA-N
XLogP2.25
TPSA107.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)acetyl]-N-(4-cyanophenyl)sulfonyl-2-methylazetidine-2-carboxamide?
The IUPAC name of 1-[2-(2-chlorophenyl)acetyl]-N-(4-cyanophenyl)sulfonyl-2-methylazetidine-2-carboxamide (CID 46943974) is 1-[2-(2-chlorophenyl)acetyl]-N-(4-cyanophenyl)sulfonyl-2-methylazetidine-2-carboxamide.
What is the SMILES notation for 1-[2-(2-chlorophenyl)acetyl]-N-(4-cyanophenyl)sulfonyl-2-methylazetidine-2-carboxamide?
The canonical SMILES for 1-[2-(2-chlorophenyl)acetyl]-N-(4-cyanophenyl)sulfonyl-2-methylazetidine-2-carboxamide is CC1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)Cc1ccccc1Cl.
What is the InChIKey of 1-[2-(2-chlorophenyl)acetyl]-N-(4-cyanophenyl)sulfonyl-2-methylazetidine-2-carboxamide?
The InChIKey is KEWGXJJWUPCHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S/c1-20(10-11-24(20)18(25)12-15-4-2-3-5-17(15)21)19(26)23-29(27,28)16-8-6-14(13-22)7-9-16/h2-9H,10-12H2,1H3,(H,23,26).
What are the key properties of 1-[2-(2-chlorophenyl)acetyl]-N-(4-cyanophenyl)sulfonyl-2-methylazetidine-2-carboxamide?
1-[2-(2-chlorophenyl)acetyl]-N-(4-cyanophenyl)sulfonyl-2-methylazetidine-2-carboxamide has a molecular weight of 431.90 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)acetyl]-N-(4-cyanophenyl)sulfonyl-2-methylazetidine-2-carboxamide is sourced from PubChem (CID 46943974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).