(2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)propanamide

C22H17F2NO3S — CID 7737162

IUPAC(2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)propanamide
SMILESCOc1cc2c(cc1NC(=O)[C@H](C)Sc1ccc(F)c(F)c1)oc1ccccc12
InChIInChI=1S/C22H17F2NO3S/c1-12(29-13-7-8-16(23)17(24)9-13)22(26)25-18-11-20-15(10-21(18)27-2)14-5-3-4-6-19(14)28-20/h3-12H,1-2H3,(H,25,26)/t12-/m0/s1
InChIKeyNTVJBWRRZKBAHT-LBPRGKRZSA-N
MW413.45 g/mol
LogP5.99
Rot. Bonds5

About (2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)propanamide

(2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)propanamide (PubChem CID 7737162) has the molecular formula C22H17F2NO3S and a molecular weight of 413.45 g/mol. Its IUPAC name is (2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)propanamide
PubChem CID7737162
Molecular FormulaC22H17F2NO3S
Molecular Weight413.45 g/mol
Exact Mass413.09
IUPAC Name(2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)propanamide
SMILESCOc1cc2c(cc1NC(=O)[C@H](C)Sc1ccc(F)c(F)c1)oc1ccccc12
InChIInChI=1S/C22H17F2NO3S/c1-12(29-13-7-8-16(23)17(24)9-13)22(26)25-18-11-20-15(10-21(18)27-2)14-5-3-4-6-19(14)28-20/h3-12H,1-2H3,(H,25,26)/t12-/m0/s1
InChIKeyNTVJBWRRZKBAHT-LBPRGKRZSA-N
XLogP5.99
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.45
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2-fluorophenyl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 7484407
(2S)-2-(2-fluorophenoxy)-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 7815222
(2R)-N-(2-methoxydibenzofuran-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 7474363
N-(2-methoxydibenzofuran-3-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 4010051
(2S)-N-(2-methoxydibenzofuran-3-yl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 7365406
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 24500487
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 3487570
[(1R)-1-(3,4-difluorophenyl)ethyl]-[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl]azanium
CID 9377018
N-(2-methoxydibenzofuran-3-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119674201
(2S)-2-(4-fluorophenoxy)-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 7962389
N-(2-methoxydibenzofuran-3-yl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 4518589
(2R)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 2100142

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)propanamide?
The IUPAC name of (2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)propanamide (CID 7737162) is (2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)propanamide.
What is the SMILES notation for (2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)propanamide?
The canonical SMILES for (2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)propanamide is COc1cc2c(cc1NC(=O)[C@H](C)Sc1ccc(F)c(F)c1)oc1ccccc12.
What is the InChIKey of (2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)propanamide?
The InChIKey is NTVJBWRRZKBAHT-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H17F2NO3S/c1-12(29-13-7-8-16(23)17(24)9-13)22(26)25-18-11-20-15(10-21(18)27-2)14-5-3-4-6-19(14)28-20/h3-12H,1-2H3,(H,25,26)/t12-/m0/s1.
What are the key properties of (2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)propanamide?
(2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)propanamide has a molecular weight of 413.45 g/mol, XLogP of 5.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-difluorophenyl)sulfanyl-N-(2-methoxydibenzofuran-3-yl)propanamide is sourced from PubChem (CID 7737162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).