2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]acetamide

C21H30N4O4S — CID 55622006

IUPAC2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]acetamide
SMILESCc1nc(C2(NC(=O)CN(C)S(=O)(=O)c3ccc(C)c(C)c3)CCCCCC2)no1
InChIInChI=1S/C21H30N4O4S/c1-15-9-10-18(13-16(15)2)30(27,28)25(4)14-19(26)23-21(11-7-5-6-8-12-21)20-22-17(3)29-24-20/h9-10,13H,5-8,11-12,14H2,1-4H3,(H,23,26)
InChIKeyBSFPEVBHNHBXSI-UHFFFAOYSA-N
MW434.56 g/mol
LogP2.98
Rot. Bonds6

About 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]acetamide

2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]acetamide (PubChem CID 55622006) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]acetamide.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]acetamide
PubChem CID55622006
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]acetamide
SMILESCc1nc(C2(NC(=O)CN(C)S(=O)(=O)c3ccc(C)c(C)c3)CCCCCC2)no1
InChIInChI=1S/C21H30N4O4S/c1-15-9-10-18(13-16(15)2)30(27,28)25(4)14-19(26)23-21(11-7-5-6-8-12-21)20-22-17(3)29-24-20/h9-10,13H,5-8,11-12,14H2,1-4H3,(H,23,26)
InChIKeyBSFPEVBHNHBXSI-UHFFFAOYSA-N
XLogP2.98
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3,4-dimethylphenyl)sulfonylamino]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]benzamide
CID 60559986
2-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclobutyl]acetamide
CID 166403701
N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-2-(3-methyl-2-oxo-1-pyridinyl)acetamide
CID 71968872
2-(2,5-dimethylphenyl)sulfanyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]acetamide
CID 71899000
2-(methylamino)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]acetamide
CID 119701756
2-chloro-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-5-(propan-2-ylsulfamoyl)benzamide
CID 55622088
6-(diethylsulfamoyl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]-2-oxo-1H-quinoline-4-carboxamide
CID 55538796
2-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]-5-morpholin-4-ylsulfonylbenzamide
CID 55672473
3-(1,3-benzodioxol-5-yl)-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]propanamide
CID 31164348
2-methyl-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclohexyl]-5-[(3-methylphenyl)sulfamoyl]benzamide
CID 55520393
2-ethoxy-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]acetamide
CID 52571685
N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cyclopentyl]-3-methylsulfonylbenzamide
CID 55528264

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]acetamide?
The IUPAC name of 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]acetamide (CID 55622006) is 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]acetamide.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]acetamide?
The canonical SMILES for 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]acetamide is Cc1nc(C2(NC(=O)CN(C)S(=O)(=O)c3ccc(C)c(C)c3)CCCCCC2)no1.
What is the InChIKey of 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]acetamide?
The InChIKey is BSFPEVBHNHBXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-15-9-10-18(13-16(15)2)30(27,28)25(4)14-19(26)23-21(11-7-5-6-8-12-21)20-22-17(3)29-24-20/h9-10,13H,5-8,11-12,14H2,1-4H3,(H,23,26).
What are the key properties of 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]acetamide?
2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]acetamide has a molecular weight of 434.56 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[1-(5-methyl-1,2,4-oxadiazol-3-yl)cycloheptyl]acetamide is sourced from PubChem (CID 55622006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).