2-ethylsulfonyl-N-heptylbenzamide

C16H25NO3S — CID 46779028

IUPAC2-ethylsulfonyl-N-heptylbenzamide
SMILESCCCCCCCNC(=O)c1ccccc1S(=O)(=O)CC
InChIInChI=1S/C16H25NO3S/c1-3-5-6-7-10-13-17-16(18)14-11-8-9-12-15(14)21(19,20)4-2/h8-9,11-12H,3-7,10,13H2,1-2H3,(H,17,18)
InChIKeyGPYOTZBJJMFVDJ-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.18
Rot. Bonds9

About 2-ethylsulfonyl-N-heptylbenzamide

2-ethylsulfonyl-N-heptylbenzamide (PubChem CID 46779028) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-heptylbenzamide.

Molecular Properties

Compound Name2-ethylsulfonyl-N-heptylbenzamide
PubChem CID46779028
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name2-ethylsulfonyl-N-heptylbenzamide
SMILESCCCCCCCNC(=O)c1ccccc1S(=O)(=O)CC
InChIInChI=1S/C16H25NO3S/c1-3-5-6-7-10-13-17-16(18)14-11-8-9-12-15(14)21(19,20)4-2/h8-9,11-12H,3-7,10,13H2,1-2H3,(H,17,18)
InChIKeyGPYOTZBJJMFVDJ-UHFFFAOYSA-N
XLogP3.18
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-hexyl-2-methylbenzamide
CID 3017102
2-chloro-N-undecylbenzamide
CID 3373978
2-(nonylcarbamoyl)benzoic acid
CID 177437719
2-(octacosylcarbamoyl)benzoic acid
CID 175036056
2-amino-N-dodecylbenzamide
CID 54099396
N-(2-amino-2-methylpropyl)-2-ethylsulfonylbenzamide
CID 119629127
2-(hydroxymethyl)-N-tetradecylbenzamide
CID 23299401
N-dodecylnaphthalene-1-carboxamide
CID 4278758
2-(pentylcarbamoyl)benzoate
CID 7429981
N-[3-(dimethylamino)propyl]-2-propylsulfonylbenzamide
CID 17224742
2-methoxy-N-tridecylbenzamide
CID 139819873
N-octadecyl-2-(trifluoromethyl)benzamide
CID 91726413

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-heptylbenzamide?
The IUPAC name of 2-ethylsulfonyl-N-heptylbenzamide (CID 46779028) is 2-ethylsulfonyl-N-heptylbenzamide.
What is the SMILES notation for 2-ethylsulfonyl-N-heptylbenzamide?
The canonical SMILES for 2-ethylsulfonyl-N-heptylbenzamide is CCCCCCCNC(=O)c1ccccc1S(=O)(=O)CC.
What is the InChIKey of 2-ethylsulfonyl-N-heptylbenzamide?
The InChIKey is GPYOTZBJJMFVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-3-5-6-7-10-13-17-16(18)14-11-8-9-12-15(14)21(19,20)4-2/h8-9,11-12H,3-7,10,13H2,1-2H3,(H,17,18).
What are the key properties of 2-ethylsulfonyl-N-heptylbenzamide?
2-ethylsulfonyl-N-heptylbenzamide has a molecular weight of 311.45 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-heptylbenzamide is sourced from PubChem (CID 46779028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).