(5-chlorothiophen-2-yl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone

C16H24ClN3O3S2 — CID 53194217

IUPAC(5-chlorothiophen-2-yl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone
SMILESCCC1(N2CCN(C(=O)c3ccc(Cl)s3)CC2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C16H24ClN3O3S2/c1-3-16(6-7-20(12-16)25(2,22)23)19-10-8-18(9-11-19)15(21)13-4-5-14(17)24-13/h4-5H,3,6-12H2,1-2H3
InChIKeyRYAWILOMSIWMMS-UHFFFAOYSA-N
MW405.97 g/mol
LogP1.97
Rot. Bonds4

About (5-chlorothiophen-2-yl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone

(5-chlorothiophen-2-yl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone (PubChem CID 53194217) has the molecular formula C16H24ClN3O3S2 and a molecular weight of 405.97 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone
PubChem CID53194217
Molecular FormulaC16H24ClN3O3S2
Molecular Weight405.97 g/mol
Exact Mass405.09
IUPAC Name(5-chlorothiophen-2-yl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone
SMILESCCC1(N2CCN(C(=O)c3ccc(Cl)s3)CC2)CCN(S(C)(=O)=O)C1
InChIInChI=1S/C16H24ClN3O3S2/c1-3-16(6-7-20(12-16)25(2,22)23)19-10-8-18(9-11-19)15(21)13-4-5-14(17)24-13/h4-5H,3,6-12H2,1-2H3
InChIKeyRYAWILOMSIWMMS-UHFFFAOYSA-N
XLogP1.97
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.97
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone?
The IUPAC name of (5-chlorothiophen-2-yl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone (CID 53194217) is (5-chlorothiophen-2-yl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-chlorothiophen-2-yl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone?
The canonical SMILES for (5-chlorothiophen-2-yl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone is CCC1(N2CCN(C(=O)c3ccc(Cl)s3)CC2)CCN(S(C)(=O)=O)C1.
What is the InChIKey of (5-chlorothiophen-2-yl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone?
The InChIKey is RYAWILOMSIWMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O3S2/c1-3-16(6-7-20(12-16)25(2,22)23)19-10-8-18(9-11-19)15(21)13-4-5-14(17)24-13/h4-5H,3,6-12H2,1-2H3.
What are the key properties of (5-chlorothiophen-2-yl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone?
(5-chlorothiophen-2-yl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone has a molecular weight of 405.97 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)-[4-(3-ethyl-1-methylsulfonylpyrrolidin-3-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 53194217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).