N-(4-chloro-2-fluorophenyl)-2-[(3,4-difluorophenyl)methylsulfonyl]propanamide

C16H13ClF3NO3S — CID 126801435

IUPACN-(4-chloro-2-fluorophenyl)-2-[(3,4-difluorophenyl)methylsulfonyl]propanamide
SMILESCC(C(=O)Nc1ccc(Cl)cc1F)S(=O)(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C16H13ClF3NO3S/c1-9(16(22)21-15-5-3-11(17)7-14(15)20)25(23,24)8-10-2-4-12(18)13(19)6-10/h2-7,9H,8H2,1H3,(H,21,22)
InChIKeyMKCNJUQPSDCHPL-UHFFFAOYSA-N
MW391.80 g/mol
LogP3.70
Rot. Bonds5

About N-(4-chloro-2-fluorophenyl)-2-[(3,4-difluorophenyl)methylsulfonyl]propanamide

N-(4-chloro-2-fluorophenyl)-2-[(3,4-difluorophenyl)methylsulfonyl]propanamide (PubChem CID 126801435) has the molecular formula C16H13ClF3NO3S and a molecular weight of 391.80 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-2-[(3,4-difluorophenyl)methylsulfonyl]propanamide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-2-[(3,4-difluorophenyl)methylsulfonyl]propanamide
PubChem CID126801435
Molecular FormulaC16H13ClF3NO3S
Molecular Weight391.80 g/mol
Exact Mass391.03
IUPAC NameN-(4-chloro-2-fluorophenyl)-2-[(3,4-difluorophenyl)methylsulfonyl]propanamide
SMILESCC(C(=O)Nc1ccc(Cl)cc1F)S(=O)(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C16H13ClF3NO3S/c1-9(16(22)21-15-5-3-11(17)7-14(15)20)25(23,24)8-10-2-4-12(18)13(19)6-10/h2-7,9H,8H2,1H3,(H,21,22)
InChIKeyMKCNJUQPSDCHPL-UHFFFAOYSA-N
XLogP3.70
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.80
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-chloro-2-fluorophenyl)-2-[(3,4-difluorophenyl)methyl-methylamino]propanamide
CID 55557683
(2S,3S)-2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide
CID 61180794
2-amino-N-(4-chloro-2-fluorophenyl)-3-methylpentanamide;hydrochloride
CID 119673993
2-[(3-chlorophenyl)methylsulfonyl]-N-(2-methoxyphenyl)propanamide
CID 42961403
(2S)-N-(4-chloro-2-fluorophenyl)-2-phenylpropanamide
CID 896234
(2R)-2-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2-methoxyphenyl)propanamide
CID 51946841
N-(4-chloro-2-fluorophenyl)acetamide;hydrochloride
CID 142696618
2-[(3,4-difluorophenyl)methylsulfonyl]propan-1-amine
CID 82935441
N-tert-butyl-2-[(4-chlorophenyl)methylsulfonyl]propanamide
CID 47162619
N-(4-chloro-2-fluorophenyl)-4-hydroxypentanamide
CID 79191552
N-(4-chloro-2-fluorophenyl)-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76926138
N-(4-chloro-2-fluorophenyl)-2-(4-fluorophenyl)acetamide
CID 7961331

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[(3,4-difluorophenyl)methylsulfonyl]propanamide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-2-[(3,4-difluorophenyl)methylsulfonyl]propanamide (CID 126801435) is N-(4-chloro-2-fluorophenyl)-2-[(3,4-difluorophenyl)methylsulfonyl]propanamide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-2-[(3,4-difluorophenyl)methylsulfonyl]propanamide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-2-[(3,4-difluorophenyl)methylsulfonyl]propanamide is CC(C(=O)Nc1ccc(Cl)cc1F)S(=O)(=O)Cc1ccc(F)c(F)c1.
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-2-[(3,4-difluorophenyl)methylsulfonyl]propanamide?
The InChIKey is MKCNJUQPSDCHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO3S/c1-9(16(22)21-15-5-3-11(17)7-14(15)20)25(23,24)8-10-2-4-12(18)13(19)6-10/h2-7,9H,8H2,1H3,(H,21,22).
What are the key properties of N-(4-chloro-2-fluorophenyl)-2-[(3,4-difluorophenyl)methylsulfonyl]propanamide?
N-(4-chloro-2-fluorophenyl)-2-[(3,4-difluorophenyl)methylsulfonyl]propanamide has a molecular weight of 391.80 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluorophenyl)-2-[(3,4-difluorophenyl)methylsulfonyl]propanamide is sourced from PubChem (CID 126801435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).