(E)-N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide

C23H28N2O3S — CID 86952499

IUPAC(E)-N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide
SMILESCc1cc(C)cc(C2CCCN2C(=O)CCNS(=O)(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C23H28N2O3S/c1-18-15-19(2)17-21(16-18)22-9-6-13-25(22)23(26)10-12-24-29(27,28)14-11-20-7-4-3-5-8-20/h3-5,7-8,11,14-17,22,24H,6,9-10,12-13H2,1-2H3/b14-11+
InChIKeyXECBBUHCNMZVIG-SDNWHVSQSA-N
MW412.56 g/mol
LogP3.95
Rot. Bonds7

About (E)-N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide

(E)-N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide (PubChem CID 86952499) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is (E)-N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide.

Molecular Properties

Compound Name(E)-N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide
PubChem CID86952499
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name(E)-N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide
SMILESCc1cc(C)cc(C2CCCN2C(=O)CCNS(=O)(=O)/C=C/c2ccccc2)c1
InChIInChI=1S/C23H28N2O3S/c1-18-15-19(2)17-21(16-18)22-9-6-13-25(22)23(26)10-12-24-29(27,28)14-11-20-7-4-3-5-8-20/h3-5,7-8,11,14-17,22,24H,6,9-10,12-13H2,1-2H3/b14-11+
InChIKeyXECBBUHCNMZVIG-SDNWHVSQSA-N
XLogP3.95
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-N-[3-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide
CID 78825480
N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-1,2-dimethylimidazole-4-sulfonamide
CID 86951270
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 86951408
3-(methylamino)-1-[2-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 83629742
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
CID 176931580
N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4,6-trimethylbenzenesulfonamide
CID 55955894
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 86951335
N-[3-[2-(4-bromophenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide
CID 55898654
3,5-dimethyl-N-[2-oxo-2-[(2R)-2-phenylpyrrolidin-1-yl]ethyl]benzamide
CID 41264652
N-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methylbenzenesulfonamide
CID 35592625
N-(1-benzylpiperidin-3-yl)-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide
CID 55655606
3-(3,4-difluorophenyl)-1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
CID 86951491

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide?
The IUPAC name of (E)-N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide (CID 86952499) is (E)-N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide.
What is the SMILES notation for (E)-N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide?
The canonical SMILES for (E)-N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide is Cc1cc(C)cc(C2CCCN2C(=O)CCNS(=O)(=O)/C=C/c2ccccc2)c1.
What is the InChIKey of (E)-N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide?
The InChIKey is XECBBUHCNMZVIG-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-18-15-19(2)17-21(16-18)22-9-6-13-25(22)23(26)10-12-24-29(27,28)14-11-20-7-4-3-5-8-20/h3-5,7-8,11,14-17,22,24H,6,9-10,12-13H2,1-2H3/b14-11+.
What are the key properties of (E)-N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide?
(E)-N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide has a molecular weight of 412.56 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2-phenylethenesulfonamide is sourced from PubChem (CID 86952499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).