3-ethyl-N-methyl-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidine-1-carboxamide

C22H34N4O3S — CID 53194179

IUPAC3-ethyl-N-methyl-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidine-1-carboxamide
SMILESCCC1(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)CCN(C(=O)NC)C1
InChIInChI=1S/C22H34N4O3S/c1-3-22(10-11-24(17-22)21(27)23-2)25-12-14-26(15-13-25)30(28,29)20-9-8-18-6-4-5-7-19(18)16-20/h8-9,16H,3-7,10-15,17H2,1-2H3,(H,23,27)
InChIKeyKZLZAURANNOVSS-UHFFFAOYSA-N
MW434.61 g/mol
LogP2.07
Rot. Bonds4

About 3-ethyl-N-methyl-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidine-1-carboxamide

3-ethyl-N-methyl-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidine-1-carboxamide (PubChem CID 53194179) has the molecular formula C22H34N4O3S and a molecular weight of 434.61 g/mol. Its IUPAC name is 3-ethyl-N-methyl-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-methyl-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidine-1-carboxamide
PubChem CID53194179
Molecular FormulaC22H34N4O3S
Molecular Weight434.61 g/mol
Exact Mass434.24
IUPAC Name3-ethyl-N-methyl-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidine-1-carboxamide
SMILESCCC1(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)CCN(C(=O)NC)C1
InChIInChI=1S/C22H34N4O3S/c1-3-22(10-11-24(17-22)21(27)23-2)25-12-14-26(15-13-25)30(28,29)20-9-8-18-6-4-5-7-19(18)16-20/h8-9,16H,3-7,10-15,17H2,1-2H3,(H,23,27)
InChIKeyKZLZAURANNOVSS-UHFFFAOYSA-N
XLogP2.07
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-methyl-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-ethyl-N-methyl-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidine-1-carboxamide (CID 53194179) is 3-ethyl-N-methyl-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-ethyl-N-methyl-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-ethyl-N-methyl-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidine-1-carboxamide is CCC1(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)CCN(C(=O)NC)C1.
What is the InChIKey of 3-ethyl-N-methyl-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidine-1-carboxamide?
The InChIKey is KZLZAURANNOVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3S/c1-3-22(10-11-24(17-22)21(27)23-2)25-12-14-26(15-13-25)30(28,29)20-9-8-18-6-4-5-7-19(18)16-20/h8-9,16H,3-7,10-15,17H2,1-2H3,(H,23,27).
What are the key properties of 3-ethyl-N-methyl-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidine-1-carboxamide?
3-ethyl-N-methyl-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidine-1-carboxamide has a molecular weight of 434.61 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-methyl-3-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 53194179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).