N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]ethanesulfonamide

C20H29N3O2S2 — CID 16806591

IUPACN-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC(C)C(c1cccs1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H29N3O2S2/c1-3-27(24,25)21-17(2)20(19-10-7-15-26-19)23-13-11-22(12-14-23)16-18-8-5-4-6-9-18/h4-10,15,17,20-21H,3,11-14,16H2,1-2H3
InChIKeyIEFGRADEUAHHMH-UHFFFAOYSA-N
MW407.61 g/mol
LogP2.93
Rot. Bonds8

About N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]ethanesulfonamide

N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]ethanesulfonamide (PubChem CID 16806591) has the molecular formula C20H29N3O2S2 and a molecular weight of 407.61 g/mol. Its IUPAC name is N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]ethanesulfonamide
PubChem CID16806591
Molecular FormulaC20H29N3O2S2
Molecular Weight407.61 g/mol
Exact Mass407.17
IUPAC NameN-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]ethanesulfonamide
SMILESCCS(=O)(=O)NC(C)C(c1cccs1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H29N3O2S2/c1-3-27(24,25)21-17(2)20(19-10-7-15-26-19)23-13-11-22(12-14-23)16-18-8-5-4-6-9-18/h4-10,15,17,20-21H,3,11-14,16H2,1-2H3
InChIKeyIEFGRADEUAHHMH-UHFFFAOYSA-N
XLogP2.93
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.61
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]ethanesulfonamide?
The IUPAC name of N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]ethanesulfonamide (CID 16806591) is N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]ethanesulfonamide.
What is the SMILES notation for N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]ethanesulfonamide?
The canonical SMILES for N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]ethanesulfonamide is CCS(=O)(=O)NC(C)C(c1cccs1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]ethanesulfonamide?
The InChIKey is IEFGRADEUAHHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S2/c1-3-27(24,25)21-17(2)20(19-10-7-15-26-19)23-13-11-22(12-14-23)16-18-8-5-4-6-9-18/h4-10,15,17,20-21H,3,11-14,16H2,1-2H3.
What are the key properties of N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]ethanesulfonamide?
N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]ethanesulfonamide has a molecular weight of 407.61 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-benzylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]ethanesulfonamide is sourced from PubChem (CID 16806591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).