4-[(3,4-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide

C13H17Cl2NO2S — CID 75380064

IUPAC4-[(3,4-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCS(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO2S/c1-16(2)13(17)4-3-7-19(18)9-10-5-6-11(14)12(15)8-10/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyAFYZAOZONJZRKY-UHFFFAOYSA-N
MW322.26 g/mol
LogP3.11
Rot. Bonds6

About 4-[(3,4-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide

4-[(3,4-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide (PubChem CID 75380064) has the molecular formula C13H17Cl2NO2S and a molecular weight of 322.26 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
PubChem CID75380064
Molecular FormulaC13H17Cl2NO2S
Molecular Weight322.26 g/mol
Exact Mass321.04
IUPAC Name4-[(3,4-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCS(=O)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO2S/c1-16(2)13(17)4-3-7-19(18)9-10-5-6-11(14)12(15)8-10/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyAFYZAOZONJZRKY-UHFFFAOYSA-N
XLogP3.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Dichlormezanone
CID 71209
N-benzyl-2-[(3,4-dichlorophenyl)methylsulfonyl]-N-methylacetamide
CID 45891763
(+/-)-2-(Bis(4-chlorophenyl)methylsulfinyl)-N,N-dimethylacetamide
CID 53318785
4-[(2,5-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
CID 75380072
2-(3,4-dichlorophenyl)-N-methyl-N-(1-methylsulfonylpropan-2-yl)acetamide
CID 53602056
N-[3-[(1S)-1-(3,4-dichlorophenyl)ethyl]sulfonylpropyl]acetamide
CID 97328856
1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-3-(3,4-dichlorophenyl)propan-1-one
CID 97427251
N-[(3,4-dichlorophenyl)methyl]-N-ethyl-3-methylsulfonylpropanamide
CID 121558514
3-(3,4-Dichlorophenyl)-1-(4-(isobutylsulfonyl)piperidin-1-yl)propan-1-one
CID 76148457
4-[(2-chloro-4-fluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
CID 75380063
4-[(2-chloro-6-fluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
CID 75380065
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 78865116

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide?
The IUPAC name of 4-[(3,4-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide (CID 75380064) is 4-[(3,4-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide is CN(C)C(=O)CCCS(=O)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide?
The InChIKey is AFYZAOZONJZRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2S/c1-16(2)13(17)4-3-7-19(18)9-10-5-6-11(14)12(15)8-10/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of 4-[(3,4-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide?
4-[(3,4-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide has a molecular weight of 322.26 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide is sourced from PubChem (CID 75380064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).