2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid

C20H29NO6S — CID 155918815

IUPAC2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid
SMILESCCCC[C@@H]1CN(S(=O)(=O)c2cc(CC(=O)O)ccc2OC)C[C@H](C2CC2)O1
InChIInChI=1S/C20H29NO6S/c1-3-4-5-16-12-21(13-18(27-16)15-7-8-15)28(24,25)19-10-14(11-20(22)23)6-9-17(19)26-2/h6,9-10,15-16,18H,3-5,7-8,11-13H2,1-2H3,(H,22,23)/t16-,18-/m1/s1
InChIKeyZUHBEQJVPJJJTP-SJLPKXTDSA-N
MW411.52 g/mol
LogP2.68
Rot. Bonds9

About 2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid

2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid (PubChem CID 155918815) has the molecular formula C20H29NO6S and a molecular weight of 411.52 g/mol. Its IUPAC name is 2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid
PubChem CID155918815
Molecular FormulaC20H29NO6S
Molecular Weight411.52 g/mol
Exact Mass411.17
IUPAC Name2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid
SMILESCCCC[C@@H]1CN(S(=O)(=O)c2cc(CC(=O)O)ccc2OC)C[C@H](C2CC2)O1
InChIInChI=1S/C20H29NO6S/c1-3-4-5-16-12-21(13-18(27-16)15-7-8-15)28(24,25)19-10-14(11-20(22)23)6-9-17(19)26-2/h6,9-10,15-16,18H,3-5,7-8,11-13H2,1-2H3,(H,22,23)/t16-,18-/m1/s1
InChIKeyZUHBEQJVPJJJTP-SJLPKXTDSA-N
XLogP2.68
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,6S)-2-butyl-6-cyclopropyl-4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]morpholine
CID 155916221
[4-(2-methoxyphenyl)sulfonyl-6-methylmorpholin-2-yl]methanol
CID 102934895
2-[4-methoxy-3-[[(1R,5S,6R)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]phenyl]acetic acid
CID 133267375
4-(2-methoxy-5-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2933021
(E)-3-[3-(2,6-dimethylmorpholin-4-yl)sulfonyl-4-methoxyphenyl]prop-2-enoic acid
CID 16642404
1-(5-ethyl-2-methoxyphenyl)sulfonylpyrrolidine
CID 6457843
2-(3-methoxy-4-pentoxyphenyl)acetic acid
CID 7139436
2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119453904
1-[(3S)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)ethanone
CID 98188587
2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)-N-[3-(methylamino)propyl]acetamide
CID 119433834
N-butyl-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N-methylbenzamide
CID 55547953
N-(3,4-dimethylphenyl)-2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 26593882

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid (CID 155918815) is 2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid is CCCC[C@@H]1CN(S(=O)(=O)c2cc(CC(=O)O)ccc2OC)C[C@H](C2CC2)O1.
What is the InChIKey of 2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid?
The InChIKey is ZUHBEQJVPJJJTP-SJLPKXTDSA-N. The full InChI is InChI=1S/C20H29NO6S/c1-3-4-5-16-12-21(13-18(27-16)15-7-8-15)28(24,25)19-10-14(11-20(22)23)6-9-17(19)26-2/h6,9-10,15-16,18H,3-5,7-8,11-13H2,1-2H3,(H,22,23)/t16-,18-/m1/s1.
What are the key properties of 2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid?
2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid has a molecular weight of 411.52 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R,6S)-2-butyl-6-cyclopropylmorpholin-4-yl]sulfonyl-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 155918815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).