(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide

C13H19NO5S — CID 94025525

IUPAC(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide
SMILESCOc1ccc(CNC(=O)[C@H](C)S(C)(=O)=O)cc1OC
InChIInChI=1S/C13H19NO5S/c1-9(20(4,16)17)13(15)14-8-10-5-6-11(18-2)12(7-10)19-3/h5-7,9H,8H2,1-4H3,(H,14,15)/t9-/m0/s1
InChIKeyHKMCBVRCAZQDPN-VIFPVBQESA-N
MW301.36 g/mol
LogP0.75
Rot. Bonds6

About (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide

(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide (PubChem CID 94025525) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide
PubChem CID94025525
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Name(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide
SMILESCOc1ccc(CNC(=O)[C@H](C)S(C)(=O)=O)cc1OC
InChIInChI=1S/C13H19NO5S/c1-9(20(4,16)17)13(15)14-8-10-5-6-11(18-2)12(7-10)19-3/h5-7,9H,8H2,1-4H3,(H,14,15)/t9-/m0/s1
InChIKeyHKMCBVRCAZQDPN-VIFPVBQESA-N
XLogP0.75
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 132947898
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 99959242
3-(3,4-dimethoxyphenyl)-2-methyl-N-[(4-methylsulfonylphenyl)methyl]propanamide
CID 112522253
4-amino-N-[(3,4-dimethoxyphenyl)methyl]-2-methylbutanamide
CID 80542148
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(methanesulfonamido)ethyl]urea
CID 38208936
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38157430
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 92677922
3-amino-N-[(3,4-dimethoxyphenyl)methyl]-2-methoxypropanamide
CID 106111327
(2S)-N-[(4-fluorophenyl)methyl]-2-methylsulfonylpropanamide
CID 51946192
(2S,3R)-2-(carbamoylamino)-N-[(3,4-dimethoxyphenyl)methyl]-3-methylpentanamide
CID 2126900
(2S)-2-[(4-chlorophenyl)sulfonylamino]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
CID 27647424

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide?
The IUPAC name of (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide (CID 94025525) is (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide.
What is the SMILES notation for (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide?
The canonical SMILES for (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide is COc1ccc(CNC(=O)[C@H](C)S(C)(=O)=O)cc1OC.
What is the InChIKey of (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide?
The InChIKey is HKMCBVRCAZQDPN-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19NO5S/c1-9(20(4,16)17)13(15)14-8-10-5-6-11(18-2)12(7-10)19-3/h5-7,9H,8H2,1-4H3,(H,14,15)/t9-/m0/s1.
What are the key properties of (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide?
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide has a molecular weight of 301.36 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide is sourced from PubChem (CID 94025525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).