(2S)-2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-methylpropanamide

C11H13ClFNO3S — CID 51946888

IUPAC(2S)-2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)S(=O)(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C11H13ClFNO3S/c1-7(11(15)14-2)18(16,17)6-8-3-4-9(13)5-10(8)12/h3-5,7H,6H2,1-2H3,(H,14,15)/t7-/m0/s1
InChIKeyADNTUQFNPWKVAA-ZETCQYMHSA-N
MW293.75 g/mol
LogP1.53
Rot. Bonds4

About (2S)-2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-methylpropanamide

(2S)-2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-methylpropanamide (PubChem CID 51946888) has the molecular formula C11H13ClFNO3S and a molecular weight of 293.75 g/mol. Its IUPAC name is (2S)-2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-methylpropanamide
PubChem CID51946888
Molecular FormulaC11H13ClFNO3S
Molecular Weight293.75 g/mol
Exact Mass293.03
IUPAC Name(2S)-2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)S(=O)(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C11H13ClFNO3S/c1-7(11(15)14-2)18(16,17)6-8-3-4-9(13)5-10(8)12/h3-5,7H,6H2,1-2H3,(H,14,15)/t7-/m0/s1
InChIKeyADNTUQFNPWKVAA-ZETCQYMHSA-N
XLogP1.53
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-cyclohexylpropanamide
CID 51727076
2-[(2-chloro-5-fluorophenyl)methylamino]-N-methylpropanamide
CID 102615565
N-(5-fluoro-2-methylphenyl)-2-[(2-methylphenyl)methylsulfonyl]propanamide
CID 86923009
2-chloro-4-fluoro-1-[(2-propan-2-yloxyphenyl)methylsulfonylmethyl]benzene
CID 87024513
1-(2-chloro-4-fluorophenyl)-4-methylpentan-3-one
CID 43175852
2-[(2-chloro-4-fluorophenyl)methylamino]-N-methylacetamide
CID 43214947
(2S)-N-methyl-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide
CID 94087753
1-(2-chloro-4-fluorophenyl)-3-methylpentan-2-one
CID 63717028
2-(2-amino-4-fluorophenyl)sulfonyl-N-methylpropanamide
CID 81184526
4-[(2-chloro-4-fluorophenyl)methylamino]-N-methylbenzamide
CID 103605319
(2R)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfonyl]-N-methylpropanamide
CID 52602450
2-chloro-1-(chloromethyl)-4-fluorobenzene;(2-chloro-4-fluorophenyl)methanesulfonyl chloride
CID 159873600

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-methylpropanamide?
The IUPAC name of (2S)-2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-methylpropanamide (CID 51946888) is (2S)-2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-methylpropanamide is CNC(=O)[C@H](C)S(=O)(=O)Cc1ccc(F)cc1Cl.
What is the InChIKey of (2S)-2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-methylpropanamide?
The InChIKey is ADNTUQFNPWKVAA-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H13ClFNO3S/c1-7(11(15)14-2)18(16,17)6-8-3-4-9(13)5-10(8)12/h3-5,7H,6H2,1-2H3,(H,14,15)/t7-/m0/s1.
What are the key properties of (2S)-2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-methylpropanamide?
(2S)-2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-methylpropanamide has a molecular weight of 293.75 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-chloro-4-fluorophenyl)methylsulfonyl]-N-methylpropanamide is sourced from PubChem (CID 51946888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).