2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone

C20H27N3O3S2 — CID 9433997

IUPAC2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CN(C)Cc3sccc3C)CC2)cc1
InChIInChI=1S/C20H27N3O3S2/c1-16-4-6-18(7-5-16)28(25,26)23-11-9-22(10-12-23)20(24)15-21(3)14-19-17(2)8-13-27-19/h4-8,13H,9-12,14-15H2,1-3H3
InChIKeyDYJZSXCWJAZCRQ-UHFFFAOYSA-N
MW421.59 g/mol
LogP2.33
Rot. Bonds6

About 2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone

2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 9433997) has the molecular formula C20H27N3O3S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID9433997
Molecular FormulaC20H27N3O3S2
Molecular Weight421.59 g/mol
Exact Mass421.15
IUPAC Name2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CN(C)Cc3sccc3C)CC2)cc1
InChIInChI=1S/C20H27N3O3S2/c1-16-4-6-18(7-5-16)28(25,26)23-11-9-22(10-12-23)20(24)15-21(3)14-19-17(2)8-13-27-19/h4-8,13H,9-12,14-15H2,1-3H3
InChIKeyDYJZSXCWJAZCRQ-UHFFFAOYSA-N
XLogP2.33
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone with MolForge

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Related Compounds

2-[benzyl(methyl)amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 27133695
4-[4-(benzenesulfonyl)piperazin-1-yl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-4-oxobutanamide
CID 55364335
2-amino-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone;hydrochloride
CID 119265301
2-hydroxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 16769203
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-thiophen-2-ylethanone
CID 8922837
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-methylsulfanylethanone
CID 9495863
3,3-dimethyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 2106955
2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-N-(4-methylphenyl)acetamide
CID 9433713
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
(E)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 9495877
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl-methylamino]ethanone
CID 8908808
1-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetyl]imidazolidin-2-one
CID 56809947

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone (CID 9433997) is 2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN(C)Cc3sccc3C)CC2)cc1.
What is the InChIKey of 2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is DYJZSXCWJAZCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S2/c1-16-4-6-18(7-5-16)28(25,26)23-11-9-22(10-12-23)20(24)15-21(3)14-19-17(2)8-13-27-19/h4-8,13H,9-12,14-15H2,1-3H3.
What are the key properties of 2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone?
2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 421.59 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 9433997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).