(3S)-3-acetamido-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide

C24H31N3O6S — CID 29491391

IUPAC(3S)-3-acetamido-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)C[C@H](NC(C)=O)c2ccc(OC)cc2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C24H31N3O6S/c1-4-33-22-12-9-19(15-23(22)34(30,31)27-13-5-6-14-27)26-24(29)16-21(25-17(2)28)18-7-10-20(32-3)11-8-18/h7-12,15,21H,4-6,13-14,16H2,1-3H3,(H,25,28)(H,26,29)/t21-/m0/s1
InChIKeyPXNDCYIUXFSSQL-NRFANRHFSA-N
MW489.59 g/mol
LogP3.08
Rot. Bonds10

About (3S)-3-acetamido-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide

(3S)-3-acetamido-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide (PubChem CID 29491391) has the molecular formula C24H31N3O6S and a molecular weight of 489.59 g/mol. Its IUPAC name is (3S)-3-acetamido-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name(3S)-3-acetamido-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide
PubChem CID29491391
Molecular FormulaC24H31N3O6S
Molecular Weight489.59 g/mol
Exact Mass489.19
IUPAC Name(3S)-3-acetamido-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide
SMILESCCOc1ccc(NC(=O)C[C@H](NC(C)=O)c2ccc(OC)cc2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C24H31N3O6S/c1-4-33-22-12-9-19(15-23(22)34(30,31)27-13-5-6-14-27)26-24(29)16-21(25-17(2)28)18-7-10-20(32-3)11-8-18/h7-12,15,21H,4-6,13-14,16H2,1-3H3,(H,25,28)(H,26,29)/t21-/m0/s1
InChIKeyPXNDCYIUXFSSQL-NRFANRHFSA-N
XLogP3.08
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-acetamido-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide
CID 29491389
3-acetamido-N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-(4-methoxyphenyl)propanamide
CID 43018873
4-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)pentanamide
CID 120559201
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 26851836
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-methoxybenzamide
CID 7589948
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-methyl-2-(3-methylbutanoylamino)butanamide
CID 55874596
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9006776
N-[4-ethoxy-3-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 51699027
(2S)-2-amino-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 119270843
1-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 51945406
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)naphthalene-2-carboxamide
CID 26189255
3-acetamido-N-(3-methoxyphenyl)-3-(4-methoxyphenyl)propanamide
CID 78805825

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide?
The IUPAC name of (3S)-3-acetamido-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide (CID 29491391) is (3S)-3-acetamido-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for (3S)-3-acetamido-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for (3S)-3-acetamido-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide is CCOc1ccc(NC(=O)C[C@H](NC(C)=O)c2ccc(OC)cc2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of (3S)-3-acetamido-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide?
The InChIKey is PXNDCYIUXFSSQL-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31N3O6S/c1-4-33-22-12-9-19(15-23(22)34(30,31)27-13-5-6-14-27)26-24(29)16-21(25-17(2)28)18-7-10-20(32-3)11-8-18/h7-12,15,21H,4-6,13-14,16H2,1-3H3,(H,25,28)(H,26,29)/t21-/m0/s1.
What are the key properties of (3S)-3-acetamido-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide?
(3S)-3-acetamido-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide has a molecular weight of 489.59 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 29491391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).