3-(cyclopropylmethylsulfonyl)-2,6-difluoro-N-pentylbenzamide

C16H21F2NO3S — CID 122151370

IUPAC3-(cyclopropylmethylsulfonyl)-2,6-difluoro-N-pentylbenzamide
SMILESCCCCCNC(=O)c1c(F)ccc(S(=O)(=O)CC2CC2)c1F
InChIInChI=1S/C16H21F2NO3S/c1-2-3-4-9-19-16(20)14-12(17)7-8-13(15(14)18)23(21,22)10-11-5-6-11/h7-8,11H,2-6,9-10H2,1H3,(H,19,20)
InChIKeyHNSQYSFQVZPEGZ-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.07
Rot. Bonds8

About 3-(cyclopropylmethylsulfonyl)-2,6-difluoro-N-pentylbenzamide

3-(cyclopropylmethylsulfonyl)-2,6-difluoro-N-pentylbenzamide (PubChem CID 122151370) has the molecular formula C16H21F2NO3S and a molecular weight of 345.41 g/mol. Its IUPAC name is 3-(cyclopropylmethylsulfonyl)-2,6-difluoro-N-pentylbenzamide.

Molecular Properties

Compound Name3-(cyclopropylmethylsulfonyl)-2,6-difluoro-N-pentylbenzamide
PubChem CID122151370
Molecular FormulaC16H21F2NO3S
Molecular Weight345.41 g/mol
Exact Mass345.12
IUPAC Name3-(cyclopropylmethylsulfonyl)-2,6-difluoro-N-pentylbenzamide
SMILESCCCCCNC(=O)c1c(F)ccc(S(=O)(=O)CC2CC2)c1F
InChIInChI=1S/C16H21F2NO3S/c1-2-3-4-9-19-16(20)14-12(17)7-8-13(15(14)18)23(21,22)10-11-5-6-11/h7-8,11H,2-6,9-10H2,1H3,(H,19,20)
InChIKeyHNSQYSFQVZPEGZ-UHFFFAOYSA-N
XLogP3.07
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.07
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

3-(butylcarbamoyl)-2,4-difluorobenzenesulfonyl chloride
CID 65368086
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(cyclopropylmethylsulfonyl)-2,6-difluorobenzamide
CID 166416665
2,3-difluoro-N-pentylbenzamide
CID 62649821
N-[3-(cyclopropylamino)propyl]-2,6-difluoro-3-methylbenzamide
CID 82816392
5-amino-2-fluoro-N-hexylbenzamide
CID 61113619
2-ethylsulfonyl-N-heptylbenzamide
CID 46779028
5-chloro-2-fluoro-N-octylbenzamide
CID 113337139
2,5-difluoro-N-undecylbenzamide
CID 91717430
2,6-difluoro-N-(3-iodopropyl)-3-methylbenzamide
CID 114503969
3-chloro-2-fluoro-N-nonylbenzamide
CID 91722725
4-fluoro-N-pentylnaphthalene-1-carboxamide
CID 114088205
3-chloro-2-fluoro-N-tetradecylbenzamide
CID 91722769

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethylsulfonyl)-2,6-difluoro-N-pentylbenzamide?
The IUPAC name of 3-(cyclopropylmethylsulfonyl)-2,6-difluoro-N-pentylbenzamide (CID 122151370) is 3-(cyclopropylmethylsulfonyl)-2,6-difluoro-N-pentylbenzamide.
What is the SMILES notation for 3-(cyclopropylmethylsulfonyl)-2,6-difluoro-N-pentylbenzamide?
The canonical SMILES for 3-(cyclopropylmethylsulfonyl)-2,6-difluoro-N-pentylbenzamide is CCCCCNC(=O)c1c(F)ccc(S(=O)(=O)CC2CC2)c1F.
What is the InChIKey of 3-(cyclopropylmethylsulfonyl)-2,6-difluoro-N-pentylbenzamide?
The InChIKey is HNSQYSFQVZPEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO3S/c1-2-3-4-9-19-16(20)14-12(17)7-8-13(15(14)18)23(21,22)10-11-5-6-11/h7-8,11H,2-6,9-10H2,1H3,(H,19,20).
What are the key properties of 3-(cyclopropylmethylsulfonyl)-2,6-difluoro-N-pentylbenzamide?
3-(cyclopropylmethylsulfonyl)-2,6-difluoro-N-pentylbenzamide has a molecular weight of 345.41 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethylsulfonyl)-2,6-difluoro-N-pentylbenzamide is sourced from PubChem (CID 122151370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).