N-[2-(1-adamantyl)ethyl]-2,4-dichloro-5-(dimethylsulfamoyl)benzamide

C21H28Cl2N2O3S — CID 4919001

IUPACN-[2-(1-adamantyl)ethyl]-2,4-dichloro-5-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1cc(C(=O)NCCC23CC4CC(CC(C4)C2)C3)c(Cl)cc1Cl
InChIInChI=1S/C21H28Cl2N2O3S/c1-25(2)29(27,28)19-8-16(17(22)9-18(19)23)20(26)24-4-3-21-10-13-5-14(11-21)7-15(6-13)12-21/h8-9,13-15H,3-7,10-12H2,1-2H3,(H,24,26)
InChIKeyNVBRGMBRQHAIOE-UHFFFAOYSA-N
MW459.44 g/mol
LogP4.58
Rot. Bonds6

About N-[2-(1-adamantyl)ethyl]-2,4-dichloro-5-(dimethylsulfamoyl)benzamide

N-[2-(1-adamantyl)ethyl]-2,4-dichloro-5-(dimethylsulfamoyl)benzamide (PubChem CID 4919001) has the molecular formula C21H28Cl2N2O3S and a molecular weight of 459.44 g/mol. Its IUPAC name is N-[2-(1-adamantyl)ethyl]-2,4-dichloro-5-(dimethylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[2-(1-adamantyl)ethyl]-2,4-dichloro-5-(dimethylsulfamoyl)benzamide
PubChem CID4919001
Molecular FormulaC21H28Cl2N2O3S
Molecular Weight459.44 g/mol
Exact Mass458.12
IUPAC NameN-[2-(1-adamantyl)ethyl]-2,4-dichloro-5-(dimethylsulfamoyl)benzamide
SMILESCN(C)S(=O)(=O)c1cc(C(=O)NCCC23CC4CC(CC(C4)C2)C3)c(Cl)cc1Cl
InChIInChI=1S/C21H28Cl2N2O3S/c1-25(2)29(27,28)19-8-16(17(22)9-18(19)23)20(26)24-4-3-21-10-13-5-14(11-21)7-15(6-13)12-21/h8-9,13-15H,3-7,10-12H2,1-2H3,(H,24,26)
InChIKeyNVBRGMBRQHAIOE-UHFFFAOYSA-N
XLogP4.58
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-2,4-dichloro-5-(dimethylsulfamoyl)benzamide
CID 4917995
N-[2-(1-adamantyl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26212163
2,4-dichloro-5-(dimethylsulfamoyl)-N-(pyridin-4-ylmethyl)benzamide
CID 1259983
2,4-dichloro-5-(dimethylsulfamoyl)-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7358811
5-(1-adamantylmethylsulfamoyl)-N-benzyl-2,4-dichlorobenzamide
CID 5301035
2,4-dichloro-5-(dimethylsulfamoyl)benzamide
CID 977911
2,4-dichloro-N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]-5-(dimethylsulfamoyl)benzamide
CID 1262101
2,4-dichloro-N-(2-cyclohexyl-2-phenylethyl)-5-(dimethylsulfamoyl)benzamide
CID 5306242
N-[2-(1-adamantyl)ethyl]-5-(ethylsulfamoyl)-2-methylbenzamide
CID 46448735
N-[2-(1-adamantyl)ethyl]-2-bromofuran-3-carboxamide
CID 106852949
2,4-dichloro-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-5-(dimethylsulfamoyl)benzamide
CID 4867039
N-[2-(1-adamantyl)ethyl]-2-iodobenzamide
CID 23968567

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyl)ethyl]-2,4-dichloro-5-(dimethylsulfamoyl)benzamide?
The IUPAC name of N-[2-(1-adamantyl)ethyl]-2,4-dichloro-5-(dimethylsulfamoyl)benzamide (CID 4919001) is N-[2-(1-adamantyl)ethyl]-2,4-dichloro-5-(dimethylsulfamoyl)benzamide.
What is the SMILES notation for N-[2-(1-adamantyl)ethyl]-2,4-dichloro-5-(dimethylsulfamoyl)benzamide?
The canonical SMILES for N-[2-(1-adamantyl)ethyl]-2,4-dichloro-5-(dimethylsulfamoyl)benzamide is CN(C)S(=O)(=O)c1cc(C(=O)NCCC23CC4CC(CC(C4)C2)C3)c(Cl)cc1Cl.
What is the InChIKey of N-[2-(1-adamantyl)ethyl]-2,4-dichloro-5-(dimethylsulfamoyl)benzamide?
The InChIKey is NVBRGMBRQHAIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28Cl2N2O3S/c1-25(2)29(27,28)19-8-16(17(22)9-18(19)23)20(26)24-4-3-21-10-13-5-14(11-21)7-15(6-13)12-21/h8-9,13-15H,3-7,10-12H2,1-2H3,(H,24,26).
What are the key properties of N-[2-(1-adamantyl)ethyl]-2,4-dichloro-5-(dimethylsulfamoyl)benzamide?
N-[2-(1-adamantyl)ethyl]-2,4-dichloro-5-(dimethylsulfamoyl)benzamide has a molecular weight of 459.44 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyl)ethyl]-2,4-dichloro-5-(dimethylsulfamoyl)benzamide is sourced from PubChem (CID 4919001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).