1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethanone

C20H27N3O4S — CID 8919704

IUPAC1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CN[C@@H](C)c3ccco3)CC2)c(C)c1
InChIInChI=1S/C20H27N3O4S/c1-15-6-7-19(16(2)13-15)28(25,26)23-10-8-22(9-11-23)20(24)14-21-17(3)18-5-4-12-27-18/h4-7,12-13,17,21H,8-11,14H2,1-3H3/t17-/m0/s1
InChIKeyIANYXVYRQCVDEM-KRWDZBQOSA-N
MW405.52 g/mol
LogP2.08
Rot. Bonds6

About 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethanone

1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethanone (PubChem CID 8919704) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethanone.

Molecular Properties

Compound Name1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethanone
PubChem CID8919704
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)CN[C@@H](C)c3ccco3)CC2)c(C)c1
InChIInChI=1S/C20H27N3O4S/c1-15-6-7-19(16(2)13-15)28(25,26)23-10-8-22(9-11-23)20(24)14-21-17(3)18-5-4-12-27-18/h4-7,12-13,17,21H,8-11,14H2,1-3H3/t17-/m0/s1
InChIKeyIANYXVYRQCVDEM-KRWDZBQOSA-N
XLogP2.08
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethanone with MolForge

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Related Compounds

1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[[(1R)-1-(furan-2-yl)ethyl]amino]ethanone
CID 8921553
2-[[(1R)-1-(furan-2-yl)ethyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 81400767
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[furan-2-ylmethyl(methyl)amino]ethanone
CID 9331932
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 7676494
4-(2,4-dimethylphenyl)sulfonyl-N-(2-methylpropyl)piperazine-1-carboxamide
CID 27534466
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-propoxyethanone
CID 48651964
methyl 4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 110818495
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(3-methylfuran-2-yl)methanone
CID 27231569
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 4808839
(2S)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 8730657
4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(furan-2-ylmethyl)-4-oxobutanamide
CID 27650062
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-(4-ethylpyridin-1-ium-1-yl)ethanone
CID 8857020

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethanone?
The IUPAC name of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethanone (CID 8919704) is 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethanone.
What is the SMILES notation for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethanone?
The canonical SMILES for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)CN[C@@H](C)c3ccco3)CC2)c(C)c1.
What is the InChIKey of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethanone?
The InChIKey is IANYXVYRQCVDEM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-15-6-7-19(16(2)13-15)28(25,26)23-10-8-22(9-11-23)20(24)14-21-17(3)18-5-4-12-27-18/h4-7,12-13,17,21H,8-11,14H2,1-3H3/t17-/m0/s1.
What are the key properties of 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethanone?
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethanone has a molecular weight of 405.52 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[[(1S)-1-(furan-2-yl)ethyl]amino]ethanone is sourced from PubChem (CID 8919704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).