1-[3-[4-[[4-(3-methylbutyl)piperazin-2-yl]methoxy]phenyl]sulfonylazetidin-1-yl]ethanone

C21H33N3O4S — CID 172620293

IUPAC1-[3-[4-[[4-(3-methylbutyl)piperazin-2-yl]methoxy]phenyl]sulfonylazetidin-1-yl]ethanone
SMILESCC(=O)N1CC(S(=O)(=O)c2ccc(OCC3CN(CCC(C)C)CCN3)cc2)C1
InChIInChI=1S/C21H33N3O4S/c1-16(2)8-10-23-11-9-22-18(12-23)15-28-19-4-6-20(7-5-19)29(26,27)21-13-24(14-21)17(3)25/h4-7,16,18,21-22H,8-15H2,1-3H3
InChIKeyQDQPZTTVUXJUKC-UHFFFAOYSA-N
MW423.58 g/mol
LogP1.39
Rot. Bonds8

About 1-[3-[4-[[4-(3-methylbutyl)piperazin-2-yl]methoxy]phenyl]sulfonylazetidin-1-yl]ethanone

1-[3-[4-[[4-(3-methylbutyl)piperazin-2-yl]methoxy]phenyl]sulfonylazetidin-1-yl]ethanone (PubChem CID 172620293) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is 1-[3-[4-[[4-(3-methylbutyl)piperazin-2-yl]methoxy]phenyl]sulfonylazetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-[[4-(3-methylbutyl)piperazin-2-yl]methoxy]phenyl]sulfonylazetidin-1-yl]ethanone
PubChem CID172620293
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC Name1-[3-[4-[[4-(3-methylbutyl)piperazin-2-yl]methoxy]phenyl]sulfonylazetidin-1-yl]ethanone
SMILESCC(=O)N1CC(S(=O)(=O)c2ccc(OCC3CN(CCC(C)C)CCN3)cc2)C1
InChIInChI=1S/C21H33N3O4S/c1-16(2)8-10-23-11-9-22-18(12-23)15-28-19-4-6-20(7-5-19)29(26,27)21-13-24(14-21)17(3)25/h4-7,16,18,21-22H,8-15H2,1-3H3
InChIKeyQDQPZTTVUXJUKC-UHFFFAOYSA-N
XLogP1.39
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[4-[[4-(3-methylbutyl)piperazin-2-yl]methoxy]phenyl]sulfonylazetidin-1-yl]ethanone with MolForge

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Related Compounds

(3S)-3-[[4-(azetidin-3-ylsulfonyl)phenoxy]methyl]-1-[2-(3-chlorophenyl)ethyl]piperazine
CID 164906304
1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 71809175
1-butyl-3-[[4-(1-methylsulfanylethyl)phenoxy]methyl]piperazine
CID 172620509
1-[2-(5-chloro-2-methoxyphenyl)ethyl]-3-[(4-methylsulfonylphenoxy)methyl]piperazine
CID 164906298
(3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1S)-1-methylsulfonylethyl]phenoxy]methyl]piperazine
CID 172620403
(3S)-1-[2-(3-chlorophenyl)ethyl]-3-[[4-[(1R)-1-methylsulfonylethyl]phenoxy]methyl]piperazine
CID 172620461
2-[4-[(4-butylpiperazin-2-yl)methoxy]phenyl]sulfinyl-2-methylpropan-1-ol
CID 164906387
1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 90592948
2-[4-[(4-butylpiperazin-2-yl)methoxy]phenyl]sulfinyl-2-methylpropan-1-ol;ethane
CID 164906386
3-[[4-(azetidin-3-ylsulfinyl)phenoxy]methyl]-1-propylpiperazine;ethane
CID 172620532
2-(4-ethoxyphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90592934
(E)-4-(dimethylamino)-1-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]sulfonylazetidin-1-yl]but-2-en-1-one
CID 175333081

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[[4-(3-methylbutyl)piperazin-2-yl]methoxy]phenyl]sulfonylazetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[4-[[4-(3-methylbutyl)piperazin-2-yl]methoxy]phenyl]sulfonylazetidin-1-yl]ethanone (CID 172620293) is 1-[3-[4-[[4-(3-methylbutyl)piperazin-2-yl]methoxy]phenyl]sulfonylazetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[4-[[4-(3-methylbutyl)piperazin-2-yl]methoxy]phenyl]sulfonylazetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[4-[[4-(3-methylbutyl)piperazin-2-yl]methoxy]phenyl]sulfonylazetidin-1-yl]ethanone is CC(=O)N1CC(S(=O)(=O)c2ccc(OCC3CN(CCC(C)C)CCN3)cc2)C1.
What is the InChIKey of 1-[3-[4-[[4-(3-methylbutyl)piperazin-2-yl]methoxy]phenyl]sulfonylazetidin-1-yl]ethanone?
The InChIKey is QDQPZTTVUXJUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-16(2)8-10-23-11-9-22-18(12-23)15-28-19-4-6-20(7-5-19)29(26,27)21-13-24(14-21)17(3)25/h4-7,16,18,21-22H,8-15H2,1-3H3.
What are the key properties of 1-[3-[4-[[4-(3-methylbutyl)piperazin-2-yl]methoxy]phenyl]sulfonylazetidin-1-yl]ethanone?
1-[3-[4-[[4-(3-methylbutyl)piperazin-2-yl]methoxy]phenyl]sulfonylazetidin-1-yl]ethanone has a molecular weight of 423.58 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[[4-(3-methylbutyl)piperazin-2-yl]methoxy]phenyl]sulfonylazetidin-1-yl]ethanone is sourced from PubChem (CID 172620293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).