(2S)-2-(3,5-dimethoxyphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

C21H26N2O6S — CID 41156755

IUPAC(2S)-2-(3,5-dimethoxyphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCOc1cc(OC)cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C21H26N2O6S/c1-15(29-19-13-17(27-2)12-18(14-19)28-3)21(24)22-16-6-8-20(9-7-16)30(25,26)23-10-4-5-11-23/h6-9,12-15H,4-5,10-11H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeyJEGDMUPXDCJXTE-HNNXBMFYSA-N
MW434.51 g/mol
LogP2.89
Rot. Bonds8

About (2S)-2-(3,5-dimethoxyphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

(2S)-2-(3,5-dimethoxyphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 41156755) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is (2S)-2-(3,5-dimethoxyphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3,5-dimethoxyphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID41156755
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name(2S)-2-(3,5-dimethoxyphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCOc1cc(OC)cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C21H26N2O6S/c1-15(29-19-13-17(27-2)12-18(14-19)28-3)21(24)22-16-6-8-20(9-7-16)30(25,26)23-10-4-5-11-23/h6-9,12-15H,4-5,10-11H2,1-3H3,(H,22,24)/t15-/m0/s1
InChIKeyJEGDMUPXDCJXTE-HNNXBMFYSA-N
XLogP2.89
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3,5-dimethylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 17106280
[1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl] 3,5-dimethoxybenzoate
CID 42900794
2-phenoxy-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2948246
(2S)-2-(3-methylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 7760214
2-(4-chlorophenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 4943957
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-tert-butylphenoxy)propanamide
CID 17046270
(2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-tert-butylphenoxy)propanamide
CID 26075032
(2R)-2-(4-cyanophenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7503277
(2S)-2-(3-nitrophenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7865173
(2R)-2-(2,6-dimethylphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9297404
(2S)-2-(3,5-dimethoxyphenoxy)-N-(4-piperidin-1-ylphenyl)propanamide
CID 7550636
(2R)-2-(4-acetyl-2-methoxyphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 26054553

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,5-dimethoxyphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of (2S)-2-(3,5-dimethoxyphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 41156755) is (2S)-2-(3,5-dimethoxyphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(3,5-dimethoxyphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for (2S)-2-(3,5-dimethoxyphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is COc1cc(OC)cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1.
What is the InChIKey of (2S)-2-(3,5-dimethoxyphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is JEGDMUPXDCJXTE-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-15(29-19-13-17(27-2)12-18(14-19)28-3)21(24)22-16-6-8-20(9-7-16)30(25,26)23-10-4-5-11-23/h6-9,12-15H,4-5,10-11H2,1-3H3,(H,22,24)/t15-/m0/s1.
What are the key properties of (2S)-2-(3,5-dimethoxyphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
(2S)-2-(3,5-dimethoxyphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 434.51 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,5-dimethoxyphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 41156755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).