(2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-methylphenoxy)butanamide

C22H28N2O5S — CID 28632879

IUPAC(2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-methylphenoxy)butanamide
SMILESCC[C@H](Oc1cccc(C)c1)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC
InChIInChI=1S/C22H28N2O5S/c1-4-20(29-17-9-7-8-16(2)14-17)22(25)23-19-15-18(10-11-21(19)28-3)30(26,27)24-12-5-6-13-24/h7-11,14-15,20H,4-6,12-13H2,1-3H3,(H,23,25)/t20-/m0/s1
InChIKeyARLLMBOQXYAIOH-FQEVSTJZSA-N
MW432.54 g/mol
LogP3.58
Rot. Bonds8

About (2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-methylphenoxy)butanamide

(2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-methylphenoxy)butanamide (PubChem CID 28632879) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is (2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-methylphenoxy)butanamide.

Molecular Properties

Compound Name(2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-methylphenoxy)butanamide
PubChem CID28632879
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name(2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-methylphenoxy)butanamide
SMILESCC[C@H](Oc1cccc(C)c1)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC
InChIInChI=1S/C22H28N2O5S/c1-4-20(29-17-9-7-8-16(2)14-17)22(25)23-19-15-18(10-11-21(19)28-3)30(26,27)24-12-5-6-13-24/h7-11,14-15,20H,4-6,12-13H2,1-3H3,(H,23,25)/t20-/m0/s1
InChIKeyARLLMBOQXYAIOH-FQEVSTJZSA-N
XLogP3.58
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-(3-methylphenoxy)butanamide
CID 94016517
(2R)-2-(3,4-dimethylphenoxy)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 28635710
2-(2,5-dimethylphenoxy)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 132612337
(2S)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-naphthalen-2-yloxybutanamide
CID 92679610
(2R)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 100756589
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylphenoxy)butanamide
CID 4928488
(2S)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]butanamide
CID 100704123
2-ethyl-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 110290796
(2R)-2-(2,3-dimethylphenoxy)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide
CID 92675130
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 133162114
(2R)-2-(3-chlorophenoxy)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 30394294
(2S)-2-(3-chlorophenoxy)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)propanamide
CID 26065788

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-methylphenoxy)butanamide?
The IUPAC name of (2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-methylphenoxy)butanamide (CID 28632879) is (2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-methylphenoxy)butanamide.
What is the SMILES notation for (2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-methylphenoxy)butanamide?
The canonical SMILES for (2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-methylphenoxy)butanamide is CC[C@H](Oc1cccc(C)c1)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC.
What is the InChIKey of (2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-methylphenoxy)butanamide?
The InChIKey is ARLLMBOQXYAIOH-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-4-20(29-17-9-7-8-16(2)14-17)22(25)23-19-15-18(10-11-21(19)28-3)30(26,27)24-12-5-6-13-24/h7-11,14-15,20H,4-6,12-13H2,1-3H3,(H,23,25)/t20-/m0/s1.
What are the key properties of (2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-methylphenoxy)butanamide?
(2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-methylphenoxy)butanamide has a molecular weight of 432.54 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-methylphenoxy)butanamide is sourced from PubChem (CID 28632879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).