(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide

C17H28N2O5S — CID 97069976

IUPAC(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide
SMILESCOc1ccc(CCNC(=O)[C@H](NS(C)(=O)=O)C(C)(C)C)cc1OC
InChIInChI=1S/C17H28N2O5S/c1-17(2,3)15(19-25(6,21)22)16(20)18-10-9-12-7-8-13(23-4)14(11-12)24-5/h7-8,11,15,19H,9-10H2,1-6H3,(H,18,20)/t15-/m0/s1
InChIKeyPFYFILOYLVTWNJ-HNNXBMFYSA-N
MW372.49 g/mol
LogP1.33
Rot. Bonds8

About (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide

(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide (PubChem CID 97069976) has the molecular formula C17H28N2O5S and a molecular weight of 372.49 g/mol. Its IUPAC name is (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide
PubChem CID97069976
Molecular FormulaC17H28N2O5S
Molecular Weight372.49 g/mol
Exact Mass372.17
IUPAC Name(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide
SMILESCOc1ccc(CCNC(=O)[C@H](NS(C)(=O)=O)C(C)(C)C)cc1OC
InChIInChI=1S/C17H28N2O5S/c1-17(2,3)15(19-25(6,21)22)16(20)18-10-9-12-7-8-13(23-4)14(11-12)24-5/h7-8,11,15,19H,9-10H2,1-6H3,(H,18,20)/t15-/m0/s1
InChIKeyPFYFILOYLVTWNJ-HNNXBMFYSA-N
XLogP1.33
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxo-1-phenylethyl] methanesulfonate
CID 54530305
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
(2S)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-2-propan-2-ylsulfonylbutanamide
CID 67569348
(2S)-2-(methanesulfonamido)-N-[2-(3-methoxy-4-pent-2-ynoxyphenyl)ethyl]propanamide
CID 11349573
N'-(2-acetamidoethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 108506297
2,2,2-trichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 885653
(2R)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide
CID 162388053
2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoacetic acid
CID 10467430
(2R)-2-(4-tert-butylphenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 8624083
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 93487637
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyloxy]propan-2-yl acetate
CID 21478970

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide?
The IUPAC name of (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide (CID 97069976) is (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide.
What is the SMILES notation for (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide?
The canonical SMILES for (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide is COc1ccc(CCNC(=O)[C@H](NS(C)(=O)=O)C(C)(C)C)cc1OC.
What is the InChIKey of (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide?
The InChIKey is PFYFILOYLVTWNJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H28N2O5S/c1-17(2,3)15(19-25(6,21)22)16(20)18-10-9-12-7-8-13(23-4)14(11-12)24-5/h7-8,11,15,19H,9-10H2,1-6H3,(H,18,20)/t15-/m0/s1.
What are the key properties of (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide?
(2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide has a molecular weight of 372.49 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(methanesulfonamido)-3,3-dimethylbutanamide is sourced from PubChem (CID 97069976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).