N-butyl-2-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]acetamide

C13H17ClFNO2S — CID 94792964

IUPACN-butyl-2-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]acetamide
SMILESCCCCNC(=O)C[S@@](=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H17ClFNO2S/c1-2-3-6-16-13(17)9-19(18)8-10-4-5-11(15)7-12(10)14/h4-5,7H,2-3,6,8-9H2,1H3,(H,16,17)/t19-/m0/s1
InChIKeyYZHJUZTXURMXIW-IBGZPJMESA-N
MW305.80 g/mol
LogP2.64
Rot. Bonds7

About N-butyl-2-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]acetamide

N-butyl-2-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]acetamide (PubChem CID 94792964) has the molecular formula C13H17ClFNO2S and a molecular weight of 305.80 g/mol. Its IUPAC name is N-butyl-2-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]acetamide
PubChem CID94792964
Molecular FormulaC13H17ClFNO2S
Molecular Weight305.80 g/mol
Exact Mass305.07
IUPAC NameN-butyl-2-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]acetamide
SMILESCCCCNC(=O)C[S@@](=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H17ClFNO2S/c1-2-3-6-16-13(17)9-19(18)8-10-4-5-11(15)7-12(10)14/h4-5,7H,2-3,6,8-9H2,1H3,(H,16,17)/t19-/m0/s1
InChIKeyYZHJUZTXURMXIW-IBGZPJMESA-N
XLogP2.64
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.80
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(R)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 95599354
2-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N-(furan-2-ylmethyl)acetamide
CID 95313005
N-butyl-2-[(2-methylphenyl)methylsulfinyl]acetamide
CID 47022755
2-[[2-(aminomethyl)-4-fluorophenyl]methylsulfinyl]-N-ethylacetamide
CID 114233383
2-[(2-fluorophenyl)methylsulfinyl]-N-propylacetamide
CID 47022799
2-[(S)-(5-acetyl-2-methoxyphenyl)methylsulfinyl]-N-pentylacetamide
CID 97098338
2-(2-chloro-4-fluorophenyl)-N-hex-5-ynylacetamide
CID 122146813
N-butyl-4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbothioamide
CID 19574284
2-(2-chloro-4-fluorophenyl)-N-(cyanomethyl)acetamide
CID 126773085
2-[(R)-(2-methylphenyl)methylsulfinyl]-N-propylacetamide
CID 94800532
N-benzyl-2-[(S)-(5-fluoro-2-methoxyphenyl)methylsulfinyl]acetamide
CID 96548273
2-[(2-chloro-4-fluorophenyl)methylsulfinyl]-N-[(2-methoxyphenyl)methyl]-N-methylacetamide
CID 86923071

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]acetamide?
The IUPAC name of N-butyl-2-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]acetamide (CID 94792964) is N-butyl-2-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]acetamide.
What is the SMILES notation for N-butyl-2-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]acetamide?
The canonical SMILES for N-butyl-2-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]acetamide is CCCCNC(=O)C[S@@](=O)Cc1ccc(F)cc1Cl.
What is the InChIKey of N-butyl-2-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]acetamide?
The InChIKey is YZHJUZTXURMXIW-IBGZPJMESA-N. The full InChI is InChI=1S/C13H17ClFNO2S/c1-2-3-6-16-13(17)9-19(18)8-10-4-5-11(15)7-12(10)14/h4-5,7H,2-3,6,8-9H2,1H3,(H,16,17)/t19-/m0/s1.
What are the key properties of N-butyl-2-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]acetamide?
N-butyl-2-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]acetamide has a molecular weight of 305.80 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]acetamide is sourced from PubChem (CID 94792964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).