2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide

C20H23ClN2O4S2 — CID 92676121

IUPAC2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O4S2/c1-27-19-9-8-17(29(25,26)23-10-2-3-11-23)12-18(19)22-20(24)14-28-13-15-4-6-16(21)7-5-15/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,22,24)
InChIKeyKRUHLRRIJYRVJW-UHFFFAOYSA-N
MW455.00 g/mol
LogP4.01
Rot. Bonds8

About 2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 92676121) has the molecular formula C20H23ClN2O4S2 and a molecular weight of 455.00 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID92676121
Molecular FormulaC20H23ClN2O4S2
Molecular Weight455.00 g/mol
Exact Mass454.08
IUPAC Name2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCOc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O4S2/c1-27-19-9-8-17(29(25,26)23-10-2-3-11-23)12-18(19)22-20(24)14-28-13-15-4-6-16(21)7-5-15/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,22,24)
InChIKeyKRUHLRRIJYRVJW-UHFFFAOYSA-N
XLogP4.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.00
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-fluorophenyl)methylsulfanyl]-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 38010315
2-(4-chlorophenyl)sulfanyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 92683960
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27209925
2-(4-methoxyphenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 92678134
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-2-(4-methoxyphenyl)acetamide
CID 4787017
1-(4-chlorophenyl)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)methanesulfonamide
CID 99949913
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-piperidin-1-ylacetamide
CID 8894862
N-(5-chloro-2-methoxyphenyl)-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 4619509
N-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3,5-dichlorobenzamide
CID 26206912
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-(4-methylphenyl)propanamide
CID 24555023
[2-[5-(azepan-1-ylsulfonyl)-2-methoxyanilino]-2-oxoethyl] propanoate
CID 9015169
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 8902014

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 92676121) is 2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide is COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)CSCc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is KRUHLRRIJYRVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4S2/c1-27-19-9-8-17(29(25,26)23-10-2-3-11-23)12-18(19)22-20(24)14-28-13-15-4-6-16(21)7-5-15/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,22,24).
What are the key properties of 2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 455.00 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 92676121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).