2-[2-(5-chloro-2-pyrrolidin-1-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide

C21H24ClN3O3S — CID 24818326

IUPAC2-[2-(5-chloro-2-pyrrolidin-1-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSCC(=O)Nc2cc(Cl)ccc2N2CCCC2)cc1
InChIInChI=1S/C21H24ClN3O3S/c1-28-17-7-5-16(6-8-17)23-20(26)13-29-14-21(27)24-18-12-15(22)4-9-19(18)25-10-2-3-11-25/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,23,26)(H,24,27)
InChIKeyQEYDAWWYYQCQKE-UHFFFAOYSA-N
MW433.96 g/mol
LogP4.26
Rot. Bonds8

About 2-[2-(5-chloro-2-pyrrolidin-1-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide

2-[2-(5-chloro-2-pyrrolidin-1-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 24818326) has the molecular formula C21H24ClN3O3S and a molecular weight of 433.96 g/mol. Its IUPAC name is 2-[2-(5-chloro-2-pyrrolidin-1-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(5-chloro-2-pyrrolidin-1-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
PubChem CID24818326
Molecular FormulaC21H24ClN3O3S
Molecular Weight433.96 g/mol
Exact Mass433.12
IUPAC Name2-[2-(5-chloro-2-pyrrolidin-1-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSCC(=O)Nc2cc(Cl)ccc2N2CCCC2)cc1
InChIInChI=1S/C21H24ClN3O3S/c1-28-17-7-5-16(6-8-17)23-20(26)13-29-14-21(27)24-18-12-15(22)4-9-19(18)25-10-2-3-11-25/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,23,26)(H,24,27)
InChIKeyQEYDAWWYYQCQKE-UHFFFAOYSA-N
XLogP4.26
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chloro-2-pyrrolidin-1-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[2-(5-chloro-2-pyrrolidin-1-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide (CID 24818326) is 2-[2-(5-chloro-2-pyrrolidin-1-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-(5-chloro-2-pyrrolidin-1-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[2-(5-chloro-2-pyrrolidin-1-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSCC(=O)Nc2cc(Cl)ccc2N2CCCC2)cc1.
What is the InChIKey of 2-[2-(5-chloro-2-pyrrolidin-1-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
The InChIKey is QEYDAWWYYQCQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3S/c1-28-17-7-5-16(6-8-17)23-20(26)13-29-14-21(27)24-18-12-15(22)4-9-19(18)25-10-2-3-11-25/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,23,26)(H,24,27).
What are the key properties of 2-[2-(5-chloro-2-pyrrolidin-1-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide?
2-[2-(5-chloro-2-pyrrolidin-1-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide has a molecular weight of 433.96 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chloro-2-pyrrolidin-1-ylanilino)-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 24818326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).