2-[(S)-(3,4-dichlorophenyl)methylsulfinyl]-N-(2-methylpropyl)acetamide

C13H17Cl2NO2S — CID 95303463

IUPAC2-[(S)-(3,4-dichlorophenyl)methylsulfinyl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)C[S@@](=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO2S/c1-9(2)6-16-13(17)8-19(18)7-10-3-4-11(14)12(15)5-10/h3-5,9H,6-8H2,1-2H3,(H,16,17)/t19-/m0/s1
InChIKeyPYUWSCGBDMAJPR-IBGZPJMESA-N
MW322.26 g/mol
LogP3.01
Rot. Bonds6

About 2-[(S)-(3,4-dichlorophenyl)methylsulfinyl]-N-(2-methylpropyl)acetamide

2-[(S)-(3,4-dichlorophenyl)methylsulfinyl]-N-(2-methylpropyl)acetamide (PubChem CID 95303463) has the molecular formula C13H17Cl2NO2S and a molecular weight of 322.26 g/mol. Its IUPAC name is 2-[(S)-(3,4-dichlorophenyl)methylsulfinyl]-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[(S)-(3,4-dichlorophenyl)methylsulfinyl]-N-(2-methylpropyl)acetamide
PubChem CID95303463
Molecular FormulaC13H17Cl2NO2S
Molecular Weight322.26 g/mol
Exact Mass321.04
IUPAC Name2-[(S)-(3,4-dichlorophenyl)methylsulfinyl]-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)C[S@@](=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO2S/c1-9(2)6-16-13(17)8-19(18)7-10-3-4-11(14)12(15)5-10/h3-5,9H,6-8H2,1-2H3,(H,16,17)/t19-/m0/s1
InChIKeyPYUWSCGBDMAJPR-IBGZPJMESA-N
XLogP3.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-chloropropyl)-2-(3,4-dichlorophenyl)acetamide
CID 114296344
2-(3,4-dichlorophenyl)-N-[2-methyl-3-(methylamino)propyl]acetamide
CID 81485987
2-[[[2-(3,4-dichlorophenyl)acetyl]amino]methyl]-3-methylbutanoic acid
CID 65220573
(3,4-dichlorophenyl)methyl-methyl-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]azanium
CID 9251473
2-[(3-bromothiophen-2-yl)methylsulfinyl]-N-(2-methylpropyl)acetamide
CID 56822265
N-[2-(3,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 110479562
3-(3,4-dichlorophenyl)-N-[2-(methylamino)propyl]propanamide
CID 120831265
4-[(3,4-dichlorophenyl)methylsulfinyl]butanoic acid
CID 123108575
2-(4-fluorophenyl)sulfinyl-N-(2-methylpropyl)acetamide
CID 63790699
methyl 2-chloro-3-[[2-(3,4-dichlorophenyl)acetyl]amino]propanoate
CID 103492991
2-(3,5-dichlorophenyl)-N-(2-methylpropyl)acetamide
CID 110486765
2-(2-chloro-5-methylphenoxy)-N-(2-methylpropyl)acetamide
CID 60623551

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(3,4-dichlorophenyl)methylsulfinyl]-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[(S)-(3,4-dichlorophenyl)methylsulfinyl]-N-(2-methylpropyl)acetamide (CID 95303463) is 2-[(S)-(3,4-dichlorophenyl)methylsulfinyl]-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[(S)-(3,4-dichlorophenyl)methylsulfinyl]-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[(S)-(3,4-dichlorophenyl)methylsulfinyl]-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)C[S@@](=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(S)-(3,4-dichlorophenyl)methylsulfinyl]-N-(2-methylpropyl)acetamide?
The InChIKey is PYUWSCGBDMAJPR-IBGZPJMESA-N. The full InChI is InChI=1S/C13H17Cl2NO2S/c1-9(2)6-16-13(17)8-19(18)7-10-3-4-11(14)12(15)5-10/h3-5,9H,6-8H2,1-2H3,(H,16,17)/t19-/m0/s1.
What are the key properties of 2-[(S)-(3,4-dichlorophenyl)methylsulfinyl]-N-(2-methylpropyl)acetamide?
2-[(S)-(3,4-dichlorophenyl)methylsulfinyl]-N-(2-methylpropyl)acetamide has a molecular weight of 322.26 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(3,4-dichlorophenyl)methylsulfinyl]-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 95303463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).