N-[4-[(2S)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]sulfonylphenyl]acetamide

C21H26N2O5S — CID 98794903

IUPACN-[4-[(2S)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]sulfonylphenyl]acetamide
SMILESCOc1ccc([C@](C)(O)[C@@H]2CCCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C21H26N2O5S/c1-15(24)22-17-8-12-19(13-9-17)29(26,27)23-14-4-5-20(23)21(2,25)16-6-10-18(28-3)11-7-16/h6-13,20,25H,4-5,14H2,1-3H3,(H,22,24)/t20-,21-/m0/s1
InChIKeyCNCYBYXBKPVTAH-SFTDATJTSA-N
MW418.52 g/mol
LogP2.71
Rot. Bonds6

About N-[4-[(2S)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]sulfonylphenyl]acetamide

N-[4-[(2S)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]sulfonylphenyl]acetamide (PubChem CID 98794903) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[4-[(2S)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]sulfonylphenyl]acetamide
PubChem CID98794903
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC NameN-[4-[(2S)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]sulfonylphenyl]acetamide
SMILESCOc1ccc([C@](C)(O)[C@@H]2CCCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C21H26N2O5S/c1-15(24)22-17-8-12-19(13-9-17)29(26,27)23-14-4-5-20(23)21(2,25)16-6-10-18(28-3)11-7-16/h6-13,20,25H,4-5,14H2,1-3H3,(H,22,24)/t20-,21-/m0/s1
InChIKeyCNCYBYXBKPVTAH-SFTDATJTSA-N
XLogP2.71
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]sulfonylphenyl]acetamide
CID 51531011
methyl 4-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 1304570
methyl 4-[[(2R)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoate
CID 1304571
N-[4-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]phenyl]acetamide
CID 11926480
N-[4-[[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]phenyl]acetamide
CID 11926481
(3S)-N-(4-acetamidophenyl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 1081635
1-(4-methoxyphenyl)sulfonyl-N-phenylpyrrolidine-2-carboxamide
CID 16828016
(1S)-1-(4-methoxyphenyl)-1-[(2R)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-2-yl]ethanol
CID 98794906
1-(4-methoxyphenyl)-1-[1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-2-yl]ethanol
CID 71906741
(2R)-1-(4-methoxyphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 41024699
N-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]sulfonylphenyl]acetamide
CID 16608359
(2S)-N-(3,4-difluorophenyl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 26736936

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[(2S)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]sulfonylphenyl]acetamide (CID 98794903) is N-[4-[(2S)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[(2S)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[(2S)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]sulfonylphenyl]acetamide is COc1ccc([C@](C)(O)[C@@H]2CCCN2S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of N-[4-[(2S)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]sulfonylphenyl]acetamide?
The InChIKey is CNCYBYXBKPVTAH-SFTDATJTSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-15(24)22-17-8-12-19(13-9-17)29(26,27)23-14-4-5-20(23)21(2,25)16-6-10-18(28-3)11-7-16/h6-13,20,25H,4-5,14H2,1-3H3,(H,22,24)/t20-,21-/m0/s1.
What are the key properties of N-[4-[(2S)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]sulfonylphenyl]acetamide?
N-[4-[(2S)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 418.52 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-[(1S)-1-hydroxy-1-(4-methoxyphenyl)ethyl]pyrrolidin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 98794903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).