(2R)-2-(3,4-dimethylphenoxy)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide

C23H30N2O5S — CID 28635710

IUPAC(2R)-2-(3,4-dimethylphenoxy)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide
SMILESCC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC
InChIInChI=1S/C23H30N2O5S/c1-5-21(30-18-9-8-16(2)17(3)14-18)23(26)24-20-15-19(10-11-22(20)29-4)31(27,28)25-12-6-7-13-25/h8-11,14-15,21H,5-7,12-13H2,1-4H3,(H,24,26)/t21-/m1/s1
InChIKeySOCOYDDIAOAPSD-OAQYLSRUSA-N
MW446.57 g/mol
LogP3.89
Rot. Bonds8

About (2R)-2-(3,4-dimethylphenoxy)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide

(2R)-2-(3,4-dimethylphenoxy)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide (PubChem CID 28635710) has the molecular formula C23H30N2O5S and a molecular weight of 446.57 g/mol. Its IUPAC name is (2R)-2-(3,4-dimethylphenoxy)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide.

Molecular Properties

Compound Name(2R)-2-(3,4-dimethylphenoxy)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide
PubChem CID28635710
Molecular FormulaC23H30N2O5S
Molecular Weight446.57 g/mol
Exact Mass446.19
IUPAC Name(2R)-2-(3,4-dimethylphenoxy)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide
SMILESCC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC
InChIInChI=1S/C23H30N2O5S/c1-5-21(30-18-9-8-16(2)17(3)14-18)23(26)24-20-15-19(10-11-22(20)29-4)31(27,28)25-12-6-7-13-25/h8-11,14-15,21H,5-7,12-13H2,1-4H3,(H,24,26)/t21-/m1/s1
InChIKeySOCOYDDIAOAPSD-OAQYLSRUSA-N
XLogP3.89
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 100756589
2-(2,5-dimethylphenoxy)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 132612337
(2S)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-(3-methylphenoxy)butanamide
CID 28632879
(2S)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-naphthalen-2-yloxybutanamide
CID 92679610
(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
2-(3,4-dimethylphenoxy)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)butanamide
CID 43904320
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 133162114
(2R)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-(3-methylphenoxy)butanamide
CID 94016517
(2R)-2-(2,3-dimethylphenoxy)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)butanamide
CID 92675130
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 27209925
(2R)-2-(4-methoxyphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)butanamide
CID 26075409

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dimethylphenoxy)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide?
The IUPAC name of (2R)-2-(3,4-dimethylphenoxy)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide (CID 28635710) is (2R)-2-(3,4-dimethylphenoxy)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide.
What is the SMILES notation for (2R)-2-(3,4-dimethylphenoxy)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide?
The canonical SMILES for (2R)-2-(3,4-dimethylphenoxy)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide is CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1OC.
What is the InChIKey of (2R)-2-(3,4-dimethylphenoxy)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide?
The InChIKey is SOCOYDDIAOAPSD-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H30N2O5S/c1-5-21(30-18-9-8-16(2)17(3)14-18)23(26)24-20-15-19(10-11-22(20)29-4)31(27,28)25-12-6-7-13-25/h8-11,14-15,21H,5-7,12-13H2,1-4H3,(H,24,26)/t21-/m1/s1.
What are the key properties of (2R)-2-(3,4-dimethylphenoxy)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide?
(2R)-2-(3,4-dimethylphenoxy)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide has a molecular weight of 446.57 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dimethylphenoxy)-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)butanamide is sourced from PubChem (CID 28635710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).