2-[acetyl-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]ethyl acetate

C25H32N2O5S — CID 24887361

IUPAC2-[acetyl-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]ethyl acetate
SMILESCC(=O)OCCN(C(C)=O)S(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIInChI=1S/C25H32N2O5S/c1-19-5-4-15-26(19)16-14-22-6-8-23(9-7-22)24-10-12-25(13-11-24)33(30,31)27(20(2)28)17-18-32-21(3)29/h6-13,19H,4-5,14-18H2,1-3H3/t19-/m1/s1
InChIKeyWQWLKFXVOHIYHD-LJQANCHMSA-N
MW472.61 g/mol
LogP3.48
Rot. Bonds9

About 2-[acetyl-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]ethyl acetate

2-[acetyl-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]ethyl acetate (PubChem CID 24887361) has the molecular formula C25H32N2O5S and a molecular weight of 472.61 g/mol. Its IUPAC name is 2-[acetyl-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]ethyl acetate.

Molecular Properties

Compound Name2-[acetyl-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]ethyl acetate
PubChem CID24887361
Molecular FormulaC25H32N2O5S
Molecular Weight472.61 g/mol
Exact Mass472.20
IUPAC Name2-[acetyl-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]ethyl acetate
SMILESCC(=O)OCCN(C(C)=O)S(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1
InChIInChI=1S/C25H32N2O5S/c1-19-5-4-15-26(19)16-14-22-6-8-23(9-7-22)24-10-12-25(13-11-24)33(30,31)27(20(2)28)17-18-32-21(3)29/h6-13,19H,4-5,14-18H2,1-3H3/t19-/m1/s1
InChIKeyWQWLKFXVOHIYHD-LJQANCHMSA-N
XLogP3.48
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxyethyl)-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]-N-propan-2-ylbenzenesulfonamide
CID 68595832
(2S)-1-[2-[4-[4-(2-methoxyethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 24897681
(2R)-1-[2-[4-[4-(aziridin-1-ylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 24886607
1-[2-[4-[4-(methoxymethylsulfonyl)phenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 67218599
methyl 2-[[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]acetate
CID 71130531
N-cyclopropyl-4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]benzenesulfonamide
CID 68595971
N-methyl-3-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpropanamide
CID 24897478
N-methyl-3-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]sulfonylpropanamide
CID 67218492
4-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine
CID 24897480
4-[4-[4-[2-(2-methylpyrrolidin-1-yl)ethyl]phenyl]phenyl]sulfonyl-1,4-thiazinane 1,1-dioxide
CID 56674421
4-(methoxymethyl)-1-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylpiperidine
CID 71130376
1-[2-[4-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]phenyl]ethyl]-2-methylpyrrolidine
CID 56664483

Frequently Asked Questions

What is the IUPAC name of 2-[acetyl-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]ethyl acetate?
The IUPAC name of 2-[acetyl-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]ethyl acetate (CID 24887361) is 2-[acetyl-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]ethyl acetate.
What is the SMILES notation for 2-[acetyl-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]ethyl acetate?
The canonical SMILES for 2-[acetyl-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]ethyl acetate is CC(=O)OCCN(C(C)=O)S(=O)(=O)c1ccc(-c2ccc(CCN3CCC[C@H]3C)cc2)cc1.
What is the InChIKey of 2-[acetyl-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]ethyl acetate?
The InChIKey is WQWLKFXVOHIYHD-LJQANCHMSA-N. The full InChI is InChI=1S/C25H32N2O5S/c1-19-5-4-15-26(19)16-14-22-6-8-23(9-7-22)24-10-12-25(13-11-24)33(30,31)27(20(2)28)17-18-32-21(3)29/h6-13,19H,4-5,14-18H2,1-3H3/t19-/m1/s1.
What are the key properties of 2-[acetyl-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]ethyl acetate?
2-[acetyl-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]ethyl acetate has a molecular weight of 472.61 g/mol, XLogP of 3.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl-[4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]phenyl]sulfonylamino]ethyl acetate is sourced from PubChem (CID 24887361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).