N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(thiophen-2-ylsulfonylamino)propanamide

C20H28N4O4S2 — CID 3242229

IUPACN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(thiophen-2-ylsulfonylamino)propanamide
SMILESCOc1ccc(N2CCN(CCNC(=O)CCNS(=O)(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C20H28N4O4S2/c1-28-18-6-4-17(5-7-18)24-14-12-23(13-15-24)11-10-21-19(25)8-9-22-30(26,27)20-3-2-16-29-20/h2-7,16,22H,8-15H2,1H3,(H,21,25)
InChIKeyMSDBTLFTGOWPSR-UHFFFAOYSA-N
MW452.60 g/mol
LogP1.36
Rot. Bonds10

About N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(thiophen-2-ylsulfonylamino)propanamide

N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(thiophen-2-ylsulfonylamino)propanamide (PubChem CID 3242229) has the molecular formula C20H28N4O4S2 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(thiophen-2-ylsulfonylamino)propanamide.

Molecular Properties

Compound NameN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(thiophen-2-ylsulfonylamino)propanamide
PubChem CID3242229
Molecular FormulaC20H28N4O4S2
Molecular Weight452.60 g/mol
Exact Mass452.16
IUPAC NameN-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(thiophen-2-ylsulfonylamino)propanamide
SMILESCOc1ccc(N2CCN(CCNC(=O)CCNS(=O)(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C20H28N4O4S2/c1-28-18-6-4-17(5-7-18)24-14-12-23(13-15-24)11-10-21-19(25)8-9-22-30(26,27)20-3-2-16-29-20/h2-7,16,22H,8-15H2,1H3,(H,21,25)
InChIKeyMSDBTLFTGOWPSR-UHFFFAOYSA-N
XLogP1.36
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(thiophen-2-ylsulfonylamino)propanamide?
The IUPAC name of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(thiophen-2-ylsulfonylamino)propanamide (CID 3242229) is N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(thiophen-2-ylsulfonylamino)propanamide.
What is the SMILES notation for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(thiophen-2-ylsulfonylamino)propanamide?
The canonical SMILES for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(thiophen-2-ylsulfonylamino)propanamide is COc1ccc(N2CCN(CCNC(=O)CCNS(=O)(=O)c3cccs3)CC2)cc1.
What is the InChIKey of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(thiophen-2-ylsulfonylamino)propanamide?
The InChIKey is MSDBTLFTGOWPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O4S2/c1-28-18-6-4-17(5-7-18)24-14-12-23(13-15-24)11-10-21-19(25)8-9-22-30(26,27)20-3-2-16-29-20/h2-7,16,22H,8-15H2,1H3,(H,21,25).
What are the key properties of N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(thiophen-2-ylsulfonylamino)propanamide?
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(thiophen-2-ylsulfonylamino)propanamide has a molecular weight of 452.60 g/mol, XLogP of 1.36, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-3-(thiophen-2-ylsulfonylamino)propanamide is sourced from PubChem (CID 3242229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).