1-(5-chlorothiophen-2-yl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine

C15H24ClN3O4S3 — CID 53194234

IUPAC1-(5-chlorothiophen-2-yl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine
SMILESCCC1(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C15H24ClN3O4S3/c1-3-15(6-7-19(12-15)25(2,20)21)17-8-10-18(11-9-17)26(22,23)14-5-4-13(16)24-14/h4-5H,3,6-12H2,1-2H3
InChIKeyMKBINLROUHTFLE-UHFFFAOYSA-N
MW442.03 g/mol
LogP1.52
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine

1-(5-chlorothiophen-2-yl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine (PubChem CID 53194234) has the molecular formula C15H24ClN3O4S3 and a molecular weight of 442.03 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine
PubChem CID53194234
Molecular FormulaC15H24ClN3O4S3
Molecular Weight442.03 g/mol
Exact Mass441.06
IUPAC Name1-(5-chlorothiophen-2-yl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine
SMILESCCC1(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C15H24ClN3O4S3/c1-3-15(6-7-19(12-15)25(2,20)21)17-8-10-18(11-9-17)26(22,23)14-5-4-13(16)24-14/h4-5H,3,6-12H2,1-2H3
InChIKeyMKBINLROUHTFLE-UHFFFAOYSA-N
XLogP1.52
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.03
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine?
The IUPAC name of 1-(5-chlorothiophen-2-yl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine (CID 53194234) is 1-(5-chlorothiophen-2-yl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine is CCC1(N2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CCN(S(C)(=O)=O)C1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine?
The InChIKey is MKBINLROUHTFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3O4S3/c1-3-15(6-7-19(12-15)25(2,20)21)17-8-10-18(11-9-17)26(22,23)14-5-4-13(16)24-14/h4-5H,3,6-12H2,1-2H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine?
1-(5-chlorothiophen-2-yl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine has a molecular weight of 442.03 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)sulfonyl-4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazine is sourced from PubChem (CID 53194234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).