3-(4-chlorophenyl)sulfanyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide

C19H19ClFNO3S — CID 60547529

IUPAC3-(4-chlorophenyl)sulfanyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide
SMILESO=C(CCSc1ccc(Cl)cc1)NCCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C19H19ClFNO3S/c20-15-1-3-17(4-2-15)26-8-6-18(23)22-7-5-13-9-16(21)10-14-11-24-12-25-19(13)14/h1-4,9-10H,5-8,11-12H2,(H,22,23)
InChIKeyDCDXBUSXOMLNRF-UHFFFAOYSA-N
MW395.88 g/mol
LogP4.19
Rot. Bonds7

About 3-(4-chlorophenyl)sulfanyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide

3-(4-chlorophenyl)sulfanyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide (PubChem CID 60547529) has the molecular formula C19H19ClFNO3S and a molecular weight of 395.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfanyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfanyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide
PubChem CID60547529
Molecular FormulaC19H19ClFNO3S
Molecular Weight395.88 g/mol
Exact Mass395.08
IUPAC Name3-(4-chlorophenyl)sulfanyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide
SMILESO=C(CCSc1ccc(Cl)cc1)NCCc1cc(F)cc2c1OCOC2
InChIInChI=1S/C19H19ClFNO3S/c20-15-1-3-17(4-2-15)26-8-6-18(23)22-7-5-13-9-16(21)10-14-11-24-12-25-19(13)14/h1-4,9-10H,5-8,11-12H2,(H,22,23)
InChIKeyDCDXBUSXOMLNRF-UHFFFAOYSA-N
XLogP4.19
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.88
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-chlorophenyl)ethyl]-3-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]urea
CID 86999685
4-(5-chlorothiophen-2-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-oxobutanamide
CID 60513103
3-[(3,4-difluorophenyl)sulfonylamino]-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide
CID 55841751
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-propan-2-yloxypropanamide
CID 87017351
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 55841367
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-2,2-dimethylpropanamide
CID 47180608
5-bromo-N-[2-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]-2-oxoethyl]furan-2-carboxamide
CID 51114597
3-(5-tert-butyl-1,3-oxazol-2-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide
CID 86800820
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide
CID 154769463
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butanamide
CID 55842265
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]oxolane-3-carboxamide
CID 86850812
N-[4-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethylamino]-4-oxobutan-2-yl]benzamide
CID 55842902

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide?
The IUPAC name of 3-(4-chlorophenyl)sulfanyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide (CID 60547529) is 3-(4-chlorophenyl)sulfanyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide.
What is the SMILES notation for 3-(4-chlorophenyl)sulfanyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide?
The canonical SMILES for 3-(4-chlorophenyl)sulfanyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide is O=C(CCSc1ccc(Cl)cc1)NCCc1cc(F)cc2c1OCOC2.
What is the InChIKey of 3-(4-chlorophenyl)sulfanyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide?
The InChIKey is DCDXBUSXOMLNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFNO3S/c20-15-1-3-17(4-2-15)26-8-6-18(23)22-7-5-13-9-16(21)10-14-11-24-12-25-19(13)14/h1-4,9-10H,5-8,11-12H2,(H,22,23).
What are the key properties of 3-(4-chlorophenyl)sulfanyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide?
3-(4-chlorophenyl)sulfanyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide has a molecular weight of 395.88 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfanyl-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide is sourced from PubChem (CID 60547529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).