2-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfonyl-N-[(3S)-2-oxoazepan-3-yl]acetamide

C16H20F2N2O4S — CID 95047272

IUPAC2-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfonyl-N-[(3S)-2-oxoazepan-3-yl]acetamide
SMILESC[C@H](c1c(F)cccc1F)S(=O)(=O)CC(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C16H20F2N2O4S/c1-10(15-11(17)5-4-6-12(15)18)25(23,24)9-14(21)20-13-7-2-3-8-19-16(13)22/h4-6,10,13H,2-3,7-9H2,1H3,(H,19,22)(H,20,21)/t10-,13+/m1/s1
InChIKeyUGLKPGSRXDMUCR-MFKMUULPSA-N
MW374.41 g/mol
LogP1.23
Rot. Bonds5

About 2-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfonyl-N-[(3S)-2-oxoazepan-3-yl]acetamide

2-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfonyl-N-[(3S)-2-oxoazepan-3-yl]acetamide (PubChem CID 95047272) has the molecular formula C16H20F2N2O4S and a molecular weight of 374.41 g/mol. Its IUPAC name is 2-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfonyl-N-[(3S)-2-oxoazepan-3-yl]acetamide.

Molecular Properties

Compound Name2-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfonyl-N-[(3S)-2-oxoazepan-3-yl]acetamide
PubChem CID95047272
Molecular FormulaC16H20F2N2O4S
Molecular Weight374.41 g/mol
Exact Mass374.11
IUPAC Name2-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfonyl-N-[(3S)-2-oxoazepan-3-yl]acetamide
SMILESC[C@H](c1c(F)cccc1F)S(=O)(=O)CC(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C16H20F2N2O4S/c1-10(15-11(17)5-4-6-12(15)18)25(23,24)9-14(21)20-13-7-2-3-8-19-16(13)22/h4-6,10,13H,2-3,7-9H2,1H3,(H,19,22)(H,20,21)/t10-,13+/m1/s1
InChIKeyUGLKPGSRXDMUCR-MFKMUULPSA-N
XLogP1.23
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.41
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-fluorophenyl)methylsulfonyl]-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 51946918
2-[(2-fluorophenyl)methylsulfonyl]-N-[(3R)-2-oxoazepan-3-yl]acetamide
CID 51946917
2-(4-tert-butylphenyl)sulfonyl-N-[(3R)-2-oxoazepan-3-yl]acetamide
CID 94151205
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 94081838
2-(2-methyl-N-methylsulfonylanilino)-N-(2-oxoazepan-3-yl)acetamide
CID 55683241
2-[methyl(methylsulfonyl)amino]-N-(2-oxoazepan-3-yl)acetamide
CID 51079705
N-[(3R)-2-oxoazepan-3-yl]-3-phenylpropanamide
CID 92861083
2-(3-aminophenyl)-N-(2-oxopiperidin-3-yl)acetamide
CID 62498386
3-amino-N-(2-oxoazepan-3-yl)-3-phenylpropanamide;hydrochloride
CID 119949454
2-[(2,4-difluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 94084776
5-fluoro-N-(2-oxoazepan-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 138994211
2-(ethylamino)-3-fluoro-N-(2-oxopiperidin-3-yl)benzamide
CID 62662588

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfonyl-N-[(3S)-2-oxoazepan-3-yl]acetamide?
The IUPAC name of 2-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfonyl-N-[(3S)-2-oxoazepan-3-yl]acetamide (CID 95047272) is 2-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfonyl-N-[(3S)-2-oxoazepan-3-yl]acetamide.
What is the SMILES notation for 2-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfonyl-N-[(3S)-2-oxoazepan-3-yl]acetamide?
The canonical SMILES for 2-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfonyl-N-[(3S)-2-oxoazepan-3-yl]acetamide is C[C@H](c1c(F)cccc1F)S(=O)(=O)CC(=O)N[C@H]1CCCCNC1=O.
What is the InChIKey of 2-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfonyl-N-[(3S)-2-oxoazepan-3-yl]acetamide?
The InChIKey is UGLKPGSRXDMUCR-MFKMUULPSA-N. The full InChI is InChI=1S/C16H20F2N2O4S/c1-10(15-11(17)5-4-6-12(15)18)25(23,24)9-14(21)20-13-7-2-3-8-19-16(13)22/h4-6,10,13H,2-3,7-9H2,1H3,(H,19,22)(H,20,21)/t10-,13+/m1/s1.
What are the key properties of 2-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfonyl-N-[(3S)-2-oxoazepan-3-yl]acetamide?
2-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfonyl-N-[(3S)-2-oxoazepan-3-yl]acetamide has a molecular weight of 374.41 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(2,6-difluorophenyl)ethyl]sulfonyl-N-[(3S)-2-oxoazepan-3-yl]acetamide is sourced from PubChem (CID 95047272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).