4-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide

C13H17ClFNO2S — CID 97225406

IUPAC4-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCC[S@](=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H17ClFNO2S/c1-16(2)13(17)4-3-7-19(18)9-10-5-6-11(15)8-12(10)14/h5-6,8H,3-4,7,9H2,1-2H3/t19-/m0/s1
InChIKeyYXCPWJYCQICXNK-IBGZPJMESA-N
MW305.80 g/mol
LogP2.60
Rot. Bonds6

About 4-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide

4-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide (PubChem CID 97225406) has the molecular formula C13H17ClFNO2S and a molecular weight of 305.80 g/mol. Its IUPAC name is 4-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
PubChem CID97225406
Molecular FormulaC13H17ClFNO2S
Molecular Weight305.80 g/mol
Exact Mass305.07
IUPAC Name4-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCC[S@](=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H17ClFNO2S/c1-16(2)13(17)4-3-7-19(18)9-10-5-6-11(15)8-12(10)14/h5-6,8H,3-4,7,9H2,1-2H3/t19-/m0/s1
InChIKeyYXCPWJYCQICXNK-IBGZPJMESA-N
XLogP2.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.80
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-chloro-6-fluorobenzyl)sulfanyl]-N-methylacetamide
CID 848434
2-[(2,6-dichlorobenzyl)sulfanyl]-N,N-dimethylacetamide
CID 900355
4-[(3,4-dichlorophenyl)methanesulfinyl]-N,N-dimethylbutanamide
CID 75380064
4-[(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
CID 75380070
4-[(2,5-dichlorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
CID 75380072
N-butyl-3-[(2-chlorophenyl)methylsulfonyl]propanamide
CID 3421879
3-[(2-chlorophenyl)methylsulfonyl]-N-methylpropanamide
CID 47206697
2-[(2-Chloro-6-fluorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 838643
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(3-methylbutyl)acetamide
CID 2232205
2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-methylpropanamide
CID 45891822
3-(2-Chloro-6-fluorophenyl)-1-(4-(isobutylsulfonyl)piperidin-1-yl)propan-1-one
CID 76148456
1-[(3S)-3-tert-butylsulfonylpyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 97417138

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide?
The IUPAC name of 4-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide (CID 97225406) is 4-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide.
What is the SMILES notation for 4-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide?
The canonical SMILES for 4-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide is CN(C)C(=O)CCC[S@](=O)Cc1ccc(F)cc1Cl.
What is the InChIKey of 4-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide?
The InChIKey is YXCPWJYCQICXNK-IBGZPJMESA-N. The full InChI is InChI=1S/C13H17ClFNO2S/c1-16(2)13(17)4-3-7-19(18)9-10-5-6-11(15)8-12(10)14/h5-6,8H,3-4,7,9H2,1-2H3/t19-/m0/s1.
What are the key properties of 4-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide?
4-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide has a molecular weight of 305.80 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-(2-chloro-4-fluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide is sourced from PubChem (CID 97225406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).