N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-methylsulfonylbenzamide

C18H21NO4S — CID 41277485

IUPACN-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-methylsulfonylbenzamide
SMILESCOc1ccc(C)cc1[C@H](C)NC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C18H21NO4S/c1-12-8-9-17(23-3)16(10-12)13(2)19-18(20)14-6-5-7-15(11-14)24(4,21)22/h5-11,13H,1-4H3,(H,19,20)/t13-/m0/s1
InChIKeyPTPMPXFEZIEGIG-ZDUSSCGKSA-N
MW347.44 g/mol
LogP2.90
Rot. Bonds5

About N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-methylsulfonylbenzamide

N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-methylsulfonylbenzamide (PubChem CID 41277485) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-methylsulfonylbenzamide
PubChem CID41277485
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC NameN-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-methylsulfonylbenzamide
SMILESCOc1ccc(C)cc1[C@H](C)NC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C18H21NO4S/c1-12-8-9-17(23-3)16(10-12)13(2)19-18(20)14-6-5-7-15(11-14)24(4,21)22/h5-11,13H,1-4H3,(H,19,20)/t13-/m0/s1
InChIKeyPTPMPXFEZIEGIG-ZDUSSCGKSA-N
XLogP2.90
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9262298
3-fluoro-N-[1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 51212297
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3,4-dimethylbenzamide
CID 84966349
4-(methanesulfonamido)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 42120084
4-(methanesulfonamido)-N-[1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 47018462
4-benzamido-N-[1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 134006936
3,5-difluoro-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 9262765
4-chloro-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-sulfamoylbenzamide
CID 9262498
5-iodo-N-[1-(2-methoxy-5-methylphenyl)ethyl]thiophene-3-carboxamide
CID 78948546
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9262400
methyl (2R)-2-[(3-methylsulfonylbenzoyl)amino]propanoate
CID 113257877
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(trifluoromethyl)benzamide
CID 9048385

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-methylsulfonylbenzamide (CID 41277485) is N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-methylsulfonylbenzamide is COc1ccc(C)cc1[C@H](C)NC(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-methylsulfonylbenzamide?
The InChIKey is PTPMPXFEZIEGIG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-12-8-9-17(23-3)16(10-12)13(2)19-18(20)14-6-5-7-15(11-14)24(4,21)22/h5-11,13H,1-4H3,(H,19,20)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-methylsulfonylbenzamide?
N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-methylsulfonylbenzamide has a molecular weight of 347.44 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 41277485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).