N-[(2R)-2-ethylhexyl]-3-methylsulfonylbenzamide

C16H25NO3S — CID 36616680

IUPACN-[(2R)-2-ethylhexyl]-3-methylsulfonylbenzamide
SMILESCCCC[C@@H](CC)CNC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C16H25NO3S/c1-4-6-8-13(5-2)12-17-16(18)14-9-7-10-15(11-14)21(3,19)20/h7,9-11,13H,4-6,8,12H2,1-3H3,(H,17,18)/t13-/m1/s1
InChIKeyVMVDVKHYBXZZSR-CYBMUJFWSA-N
MW311.45 g/mol
LogP3.04
Rot. Bonds8

About N-[(2R)-2-ethylhexyl]-3-methylsulfonylbenzamide

N-[(2R)-2-ethylhexyl]-3-methylsulfonylbenzamide (PubChem CID 36616680) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is N-[(2R)-2-ethylhexyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(2R)-2-ethylhexyl]-3-methylsulfonylbenzamide
PubChem CID36616680
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC NameN-[(2R)-2-ethylhexyl]-3-methylsulfonylbenzamide
SMILESCCCC[C@@H](CC)CNC(=O)c1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C16H25NO3S/c1-4-6-8-13(5-2)12-17-16(18)14-9-7-10-15(11-14)21(3,19)20/h7,9-11,13H,4-6,8,12H2,1-3H3,(H,17,18)/t13-/m1/s1
InChIKeyVMVDVKHYBXZZSR-CYBMUJFWSA-N
XLogP3.04
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(butylsulfamoyl)-N-(2-ethylhexyl)benzamide
CID 17226785
N-(2-ethylhexyl)-3-methylsulfonylbenzenesulfonamide
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N-(2-bromopropyl)-3-methylsulfonylbenzamide
CID 114308747
N-[2-(methylamino)propyl]-3-methylsulfonylbenzamide;hydrochloride
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3-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid
CID 81063437
methyl 2-iodo-3-[(3-methylsulfonylbenzoyl)amino]propanoate
CID 103493340
3-methylsulfonyl-N-(2-phenylpropyl)benzamide
CID 42894359
N-[(2S)-2-ethylhexyl]pyridine-3-carboxamide
CID 2165504
N-(2-ethylhexyl)-4-[ethylsulfonyl(methyl)amino]benzamide
CID 133229169
2-N,6-N-bis(2-ethylhexyl)pyridine-2,6-dicarboxamide
CID 5210058
N-[(2S)-2-ethylhexyl]-4-iodobenzamide
CID 95356323
4-bromo-3-chloro-N-(2-ethylhexyl)benzamide
CID 81307789

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-ethylhexyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[(2R)-2-ethylhexyl]-3-methylsulfonylbenzamide (CID 36616680) is N-[(2R)-2-ethylhexyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[(2R)-2-ethylhexyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[(2R)-2-ethylhexyl]-3-methylsulfonylbenzamide is CCCC[C@@H](CC)CNC(=O)c1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-[(2R)-2-ethylhexyl]-3-methylsulfonylbenzamide?
The InChIKey is VMVDVKHYBXZZSR-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-4-6-8-13(5-2)12-17-16(18)14-9-7-10-15(11-14)21(3,19)20/h7,9-11,13H,4-6,8,12H2,1-3H3,(H,17,18)/t13-/m1/s1.
What are the key properties of N-[(2R)-2-ethylhexyl]-3-methylsulfonylbenzamide?
N-[(2R)-2-ethylhexyl]-3-methylsulfonylbenzamide has a molecular weight of 311.45 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-ethylhexyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 36616680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).