2-[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N-(3-propan-2-yloxypropyl)acetamide

C15H21ClFNO3S — CID 95599354

IUPAC2-[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N-(3-propan-2-yloxypropyl)acetamide
SMILESCC(C)OCCCNC(=O)C[S@](=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C15H21ClFNO3S/c1-11(2)21-7-3-6-18-15(19)10-22(20)9-12-4-5-13(17)8-14(12)16/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,18,19)/t22-/m1/s1
InChIKeyVZYOVBOHXJRMTE-JOCHJYFZSA-N
MW349.86 g/mol
LogP2.66
Rot. Bonds9

About 2-[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N-(3-propan-2-yloxypropyl)acetamide

2-[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N-(3-propan-2-yloxypropyl)acetamide (PubChem CID 95599354) has the molecular formula C15H21ClFNO3S and a molecular weight of 349.86 g/mol. Its IUPAC name is 2-[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N-(3-propan-2-yloxypropyl)acetamide.

Molecular Properties

Compound Name2-[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N-(3-propan-2-yloxypropyl)acetamide
PubChem CID95599354
Molecular FormulaC15H21ClFNO3S
Molecular Weight349.86 g/mol
Exact Mass349.09
IUPAC Name2-[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N-(3-propan-2-yloxypropyl)acetamide
SMILESCC(C)OCCCNC(=O)C[S@](=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C15H21ClFNO3S/c1-11(2)21-7-3-6-18-15(19)10-22(20)9-12-4-5-13(17)8-14(12)16/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,18,19)/t22-/m1/s1
InChIKeyVZYOVBOHXJRMTE-JOCHJYFZSA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 52.66
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-butyl-2-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]acetamide
CID 94792964
2-[(R)-(3-chlorophenyl)methylsulfinyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 95599438
2-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N-(furan-2-ylmethyl)acetamide
CID 95313005
2-[(2S)-1-[(2-chloro-4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-propan-2-yloxypropyl)acetamide
CID 25379442
1-(2,4-difluorophenyl)-3-(3-propan-2-yloxypropyl)urea
CID 46457511
2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 20860400
3-fluoro-N-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]benzamide
CID 78785991
3-[(4-fluorophenyl)sulfonylamino]-N-(3-propan-2-yloxypropyl)propanamide
CID 17192279
2-(6-fluoro-4-oxoquinolin-1-yl)-N-(3-propan-2-yloxypropyl)acetamide
CID 100743776
2-(7-fluoro-4-oxoquinazolin-3-yl)-N-(3-propan-2-yloxypropyl)acetamide
CID 24520750
1-(3,4-dichlorophenyl)-3-(3-propan-2-yloxypropyl)urea
CID 5202458
2-[(4-amino-2-chlorophenyl)methylsulfinyl]-N-propan-2-ylacetamide
CID 114232500

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N-(3-propan-2-yloxypropyl)acetamide?
The IUPAC name of 2-[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N-(3-propan-2-yloxypropyl)acetamide (CID 95599354) is 2-[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N-(3-propan-2-yloxypropyl)acetamide.
What is the SMILES notation for 2-[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N-(3-propan-2-yloxypropyl)acetamide?
The canonical SMILES for 2-[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N-(3-propan-2-yloxypropyl)acetamide is CC(C)OCCCNC(=O)C[S@](=O)Cc1ccc(F)cc1Cl.
What is the InChIKey of 2-[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N-(3-propan-2-yloxypropyl)acetamide?
The InChIKey is VZYOVBOHXJRMTE-JOCHJYFZSA-N. The full InChI is InChI=1S/C15H21ClFNO3S/c1-11(2)21-7-3-6-18-15(19)10-22(20)9-12-4-5-13(17)8-14(12)16/h4-5,8,11H,3,6-7,9-10H2,1-2H3,(H,18,19)/t22-/m1/s1.
What are the key properties of 2-[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N-(3-propan-2-yloxypropyl)acetamide?
2-[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N-(3-propan-2-yloxypropyl)acetamide has a molecular weight of 349.86 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N-(3-propan-2-yloxypropyl)acetamide is sourced from PubChem (CID 95599354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).