N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide

C22H28N2O4S — CID 26172084

IUPACN-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
SMILESCc1ccc(C)c([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1
InChIInChI=1S/C22H28N2O4S/c1-15-5-6-16(2)20(13-15)18(4)23-22(25)19-8-7-17(3)21(14-19)29(26,27)24-9-11-28-12-10-24/h5-8,13-14,18H,9-12H2,1-4H3,(H,23,25)/t18-/m0/s1
InChIKeyZJLQMIQNTGEXIW-SFHVURJKSA-N
MW416.54 g/mol
LogP3.12
Rot. Bonds5

About N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide

N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 26172084) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
PubChem CID26172084
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC NameN-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
SMILESCc1ccc(C)c([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1
InChIInChI=1S/C22H28N2O4S/c1-15-5-6-16(2)20(13-15)18(4)23-22(25)19-8-7-17(3)21(14-19)29(26,27)24-9-11-28-12-10-24/h5-8,13-14,18H,9-12H2,1-4H3,(H,23,25)/t18-/m0/s1
InChIKeyZJLQMIQNTGEXIW-SFHVURJKSA-N
XLogP3.12
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]-3-morpholin-4-ylsulfonylbenzamide
CID 93486226
N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968747
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968748
N-[(1S)-1-(2-methoxyphenyl)ethyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 26883051
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methylbenzamide
CID 28635502
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968791
4-methyl-3-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133217956
4-methyl-3-morpholin-4-ylsulfonyl-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 8733202
2-cyclopropyl-2-[(4-methyl-3-morpholin-4-ylsulfonylbenzoyl)amino]acetic acid
CID 119213875
4-methyl-3-morpholin-4-ylsulfonylbenzoate
CID 3668064
N-[2-chloro-5-(propan-2-ylcarbamoyl)phenyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 55895692
4-methyl-N-[(1R)-3-methyl-1-phenylbutyl]-3-morpholin-4-ylsulfonylbenzamide
CID 30399892

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide (CID 26172084) is N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide is Cc1ccc(C)c([C@H](C)NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1.
What is the InChIKey of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is ZJLQMIQNTGEXIW-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-15-5-6-16(2)20(13-15)18(4)23-22(25)19-8-7-17(3)21(14-19)29(26,27)24-9-11-28-12-10-24/h5-8,13-14,18H,9-12H2,1-4H3,(H,23,25)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide?
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 416.54 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 26172084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).