N-methyl-4-(methylsulfonylmethyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide

C20H22N4O3S — CID 9471187

IUPACN-methyl-4-(methylsulfonylmethyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
SMILESC[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C20H22N4O3S/c1-15(17-8-10-19(11-9-17)24-14-21-13-22-24)23(2)20(25)18-6-4-16(5-7-18)12-28(3,26)27/h4-11,13-15H,12H2,1-3H3/t15-/m1/s1
InChIKeyHXUPWCQGNGHTTP-OAHLLOKOSA-N
MW398.49 g/mol
LogP2.65
Rot. Bonds6

About N-methyl-4-(methylsulfonylmethyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide

N-methyl-4-(methylsulfonylmethyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide (PubChem CID 9471187) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-methyl-4-(methylsulfonylmethyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-(methylsulfonylmethyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
PubChem CID9471187
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC NameN-methyl-4-(methylsulfonylmethyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
SMILESC[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc(CS(C)(=O)=O)cc1
InChIInChI=1S/C20H22N4O3S/c1-15(17-8-10-19(11-9-17)24-14-21-13-22-24)23(2)20(25)18-6-4-16(5-7-18)12-28(3,26)27/h4-11,13-15H,12H2,1-3H3/t15-/m1/s1
InChIKeyHXUPWCQGNGHTTP-OAHLLOKOSA-N
XLogP2.65
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,4-dimethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9470834
4-[(carbamoylamino)methyl]-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 31744960
4-N-methyl-4-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzene-1,4-dicarboxamide
CID 46613787
methyl 4-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]carbamoyl]benzoate
CID 9471114
4-cyano-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17419687
N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]-4-(trifluoromethoxy)benzamide
CID 9471169
N-methyl-4-phenoxy-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 55383558
N-methyl-4-(2-oxopyrrolidin-1-yl)-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471079
4-(benzotriazol-1-ylmethyl)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 27164974
3,5-difluoro-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 9471095
N-[1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-4-(methylsulfonylmethyl)benzamide
CID 86916473
N-methyl-4-(pyridin-3-ylmethoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 46587409

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(methylsulfonylmethyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The IUPAC name of N-methyl-4-(methylsulfonylmethyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide (CID 9471187) is N-methyl-4-(methylsulfonylmethyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide.
What is the SMILES notation for N-methyl-4-(methylsulfonylmethyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The canonical SMILES for N-methyl-4-(methylsulfonylmethyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide is C[C@H](c1ccc(-n2cncn2)cc1)N(C)C(=O)c1ccc(CS(C)(=O)=O)cc1.
What is the InChIKey of N-methyl-4-(methylsulfonylmethyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
The InChIKey is HXUPWCQGNGHTTP-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-15(17-8-10-19(11-9-17)24-14-21-13-22-24)23(2)20(25)18-6-4-16(5-7-18)12-28(3,26)27/h4-11,13-15H,12H2,1-3H3/t15-/m1/s1.
What are the key properties of N-methyl-4-(methylsulfonylmethyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide?
N-methyl-4-(methylsulfonylmethyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide has a molecular weight of 398.49 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(methylsulfonylmethyl)-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide is sourced from PubChem (CID 9471187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).