2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone

C18H23N3O3S2 — CID 119307450

IUPAC2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone
SMILESCc1cc(S(=O)(=O)N2CCN(C(=O)C(N)c3ccccc3)CC2)c(C)s1
InChIInChI=1S/C18H23N3O3S2/c1-13-12-16(14(2)25-13)26(23,24)21-10-8-20(9-11-21)18(22)17(19)15-6-4-3-5-7-15/h3-7,12,17H,8-11,19H2,1-2H3
InChIKeyGKSCHTWQANOTJE-UHFFFAOYSA-N
MW393.53 g/mol
LogP1.90
Rot. Bonds4

About 2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone

2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone (PubChem CID 119307450) has the molecular formula C18H23N3O3S2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone
PubChem CID119307450
Molecular FormulaC18H23N3O3S2
Molecular Weight393.53 g/mol
Exact Mass393.12
IUPAC Name2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone
SMILESCc1cc(S(=O)(=O)N2CCN(C(=O)C(N)c3ccccc3)CC2)c(C)s1
InChIInChI=1S/C18H23N3O3S2/c1-13-12-16(14(2)25-13)26(23,24)21-10-8-20(9-11-21)18(22)17(19)15-6-4-3-5-7-15/h3-7,12,17H,8-11,19H2,1-2H3
InChIKeyGKSCHTWQANOTJE-UHFFFAOYSA-N
XLogP1.90
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone?
The IUPAC name of 2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone (CID 119307450) is 2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone.
What is the SMILES notation for 2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone?
The canonical SMILES for 2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone is Cc1cc(S(=O)(=O)N2CCN(C(=O)C(N)c3ccccc3)CC2)c(C)s1.
What is the InChIKey of 2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone?
The InChIKey is GKSCHTWQANOTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S2/c1-13-12-16(14(2)25-13)26(23,24)21-10-8-20(9-11-21)18(22)17(19)15-6-4-3-5-7-15/h3-7,12,17H,8-11,19H2,1-2H3.
What are the key properties of 2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone?
2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone has a molecular weight of 393.53 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(2,5-dimethylthiophen-3-yl)sulfonylpiperazin-1-yl]-2-phenylethanone is sourced from PubChem (CID 119307450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).