N-[1-(1-adamantyl)ethyl]-3,4-dimethyl-5-(methylsulfamoyl)benzamide

C22H32N2O3S — CID 46560476

IUPACN-[1-(1-adamantyl)ethyl]-3,4-dimethyl-5-(methylsulfamoyl)benzamide
SMILESCNS(=O)(=O)c1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc(C)c1C
InChIInChI=1S/C22H32N2O3S/c1-13-5-19(9-20(14(13)2)28(26,27)23-4)21(25)24-15(3)22-10-16-6-17(11-22)8-18(7-16)12-22/h5,9,15-18,23H,6-8,10-12H2,1-4H3,(H,24,25)
InChIKeyBTPCIRRGLHRTRP-UHFFFAOYSA-N
MW404.58 g/mol
LogP3.55
Rot. Bonds5

About N-[1-(1-adamantyl)ethyl]-3,4-dimethyl-5-(methylsulfamoyl)benzamide

N-[1-(1-adamantyl)ethyl]-3,4-dimethyl-5-(methylsulfamoyl)benzamide (PubChem CID 46560476) has the molecular formula C22H32N2O3S and a molecular weight of 404.58 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-3,4-dimethyl-5-(methylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-3,4-dimethyl-5-(methylsulfamoyl)benzamide
PubChem CID46560476
Molecular FormulaC22H32N2O3S
Molecular Weight404.58 g/mol
Exact Mass404.21
IUPAC NameN-[1-(1-adamantyl)ethyl]-3,4-dimethyl-5-(methylsulfamoyl)benzamide
SMILESCNS(=O)(=O)c1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc(C)c1C
InChIInChI=1S/C22H32N2O3S/c1-13-5-19(9-20(14(13)2)28(26,27)23-4)21(25)24-15(3)22-10-16-6-17(11-22)8-18(7-16)12-22/h5,9,15-18,23H,6-8,10-12H2,1-4H3,(H,24,25)
InChIKeyBTPCIRRGLHRTRP-UHFFFAOYSA-N
XLogP3.55
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dimethyl-5-(methylsulfamoyl)-N-propan-2-ylbenzamide
CID 27648157
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylsulfonyl)-N-[1-(1-adamantyl)ethyl]-4,5-dimethylbenzamide
CID 11720441
N-[1-(1-adamantyl)ethyl]-3,5-difluorobenzamide
CID 3958773
3,4-dimethyl-N-[(2S)-6-methylheptan-2-yl]-5-(methylsulfamoyl)benzamide
CID 32648511
N-[1-(1-adamantyl)ethyl]-3,5-dimethoxybenzamide
CID 2834608
N-[1-(1-adamantyl)ethyl]-3-chloro-4-methylbenzamide
CID 3608533
N-[(1R)-1-(1-adamantyl)ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 7309342
N-[1-(1-adamantyl)ethyl]-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 4545371
3,4-dimethyl-N-(2-methylpropyl)-5-(methylsulfamoyl)benzamide
CID 27539196
3,4-dimethyl-N-[(1R)-1-(5-methylfuran-2-yl)ethyl]-5-(methylsulfamoyl)benzamide
CID 31001991
N-[(1R)-1-(1-adamantyl)ethyl]-2-methylsulfonylbenzamide
CID 7929248
N-[(1R)-1-(1-adamantyl)ethyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 51544551

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-3,4-dimethyl-5-(methylsulfamoyl)benzamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-3,4-dimethyl-5-(methylsulfamoyl)benzamide (CID 46560476) is N-[1-(1-adamantyl)ethyl]-3,4-dimethyl-5-(methylsulfamoyl)benzamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-3,4-dimethyl-5-(methylsulfamoyl)benzamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-3,4-dimethyl-5-(methylsulfamoyl)benzamide is CNS(=O)(=O)c1cc(C(=O)NC(C)C23CC4CC(CC(C4)C2)C3)cc(C)c1C.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-3,4-dimethyl-5-(methylsulfamoyl)benzamide?
The InChIKey is BTPCIRRGLHRTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O3S/c1-13-5-19(9-20(14(13)2)28(26,27)23-4)21(25)24-15(3)22-10-16-6-17(11-22)8-18(7-16)12-22/h5,9,15-18,23H,6-8,10-12H2,1-4H3,(H,24,25).
What are the key properties of N-[1-(1-adamantyl)ethyl]-3,4-dimethyl-5-(methylsulfamoyl)benzamide?
N-[1-(1-adamantyl)ethyl]-3,4-dimethyl-5-(methylsulfamoyl)benzamide has a molecular weight of 404.58 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-3,4-dimethyl-5-(methylsulfamoyl)benzamide is sourced from PubChem (CID 46560476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).