(E)-4-(dimethylamino)-1-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]sulfonylazetidin-1-yl]but-2-en-1-one

C23H35N3O4S — CID 175333081

IUPAC(E)-4-(dimethylamino)-1-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]sulfonylazetidin-1-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CC(S(=O)(=O)c2ccc(OCCCN3CCCCC3)cc2)C1
InChIInChI=1S/C23H35N3O4S/c1-24(2)13-6-8-23(27)26-18-22(19-26)31(28,29)21-11-9-20(10-12-21)30-17-7-16-25-14-4-3-5-15-25/h6,8-12,22H,3-5,7,13-19H2,1-2H3/b8-6+
InChIKeyZTPQBKFZAAOVEL-SOFGYWHQSA-N
MW449.62 g/mol
LogP2.04
Rot. Bonds10

About (E)-4-(dimethylamino)-1-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]sulfonylazetidin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]sulfonylazetidin-1-yl]but-2-en-1-one (PubChem CID 175333081) has the molecular formula C23H35N3O4S and a molecular weight of 449.62 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]sulfonylazetidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]sulfonylazetidin-1-yl]but-2-en-1-one
PubChem CID175333081
Molecular FormulaC23H35N3O4S
Molecular Weight449.62 g/mol
Exact Mass449.23
IUPAC Name(E)-4-(dimethylamino)-1-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]sulfonylazetidin-1-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CC(S(=O)(=O)c2ccc(OCCCN3CCCCC3)cc2)C1
InChIInChI=1S/C23H35N3O4S/c1-24(2)13-6-8-23(27)26-18-22(19-26)31(28,29)21-11-9-20(10-12-21)30-17-7-16-25-14-4-3-5-15-25/h6,8-12,22H,3-5,7,13-19H2,1-2H3/b8-6+
InChIKeyZTPQBKFZAAOVEL-SOFGYWHQSA-N
XLogP2.04
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenoxy]piperidine-1-carboxamide;hydrochloride
CID 90390248
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
3-(dimethylamino)-1-[4-(3-piperidin-1-ylpropoxy)phenyl]propan-1-ol
CID 69166688
[3-(dimethylamino)pyrrolidin-1-yl]-[6-(3-piperidin-1-ylpropoxy)naphthalen-2-yl]methanone
CID 69068726
4-(2-methoxyethoxy)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 134007687
4-[[[4-(3-piperidin-1-ylpropoxy)phenyl]methylamino]methyl]benzenesulfonamide
CID 177234136
(E)-1-[3-[(cyclohexylamino)methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 129306627
4-(3-piperidin-1-ylpropoxy)-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 177234140
1-[3-(4-fluorophenoxy)propyl]azepane;oxalic acid
CID 2944017
(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride
CID 68963945
(E)-3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenyl]prop-2-enoic acid
CID 23150322
4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]sulfonylazetidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]sulfonylazetidin-1-yl]but-2-en-1-one (CID 175333081) is (E)-4-(dimethylamino)-1-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]sulfonylazetidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]sulfonylazetidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]sulfonylazetidin-1-yl]but-2-en-1-one is CN(C)C/C=C/C(=O)N1CC(S(=O)(=O)c2ccc(OCCCN3CCCCC3)cc2)C1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]sulfonylazetidin-1-yl]but-2-en-1-one?
The InChIKey is ZTPQBKFZAAOVEL-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H35N3O4S/c1-24(2)13-6-8-23(27)26-18-22(19-26)31(28,29)21-11-9-20(10-12-21)30-17-7-16-25-14-4-3-5-15-25/h6,8-12,22H,3-5,7,13-19H2,1-2H3/b8-6+.
What are the key properties of (E)-4-(dimethylamino)-1-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]sulfonylazetidin-1-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]sulfonylazetidin-1-yl]but-2-en-1-one has a molecular weight of 449.62 g/mol, XLogP of 2.04, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[3-[4-(3-piperidin-1-ylpropoxy)phenyl]sulfonylazetidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 175333081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).