N-[(2-chloro-4-fluorophenyl)methyl]-3-[(3-chlorophenyl)methylsulfonyl]propanamide

C17H16Cl2FNO3S — CID 4139318

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-3-[(3-chlorophenyl)methylsulfonyl]propanamide
SMILESO=C(CCS(=O)(=O)Cc1cccc(Cl)c1)NCc1ccc(F)cc1Cl
InChIInChI=1S/C17H16Cl2FNO3S/c18-14-3-1-2-12(8-14)11-25(23,24)7-6-17(22)21-10-13-4-5-15(20)9-16(13)19/h1-5,8-9H,6-7,10-11H2,(H,21,22)
InChIKeyCMYSXJOCRSGCEK-UHFFFAOYSA-N
MW404.29 g/mol
LogP3.75
Rot. Bonds7

About N-[(2-chloro-4-fluorophenyl)methyl]-3-[(3-chlorophenyl)methylsulfonyl]propanamide

N-[(2-chloro-4-fluorophenyl)methyl]-3-[(3-chlorophenyl)methylsulfonyl]propanamide (PubChem CID 4139318) has the molecular formula C17H16Cl2FNO3S and a molecular weight of 404.29 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-3-[(3-chlorophenyl)methylsulfonyl]propanamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-3-[(3-chlorophenyl)methylsulfonyl]propanamide
PubChem CID4139318
Molecular FormulaC17H16Cl2FNO3S
Molecular Weight404.29 g/mol
Exact Mass403.02
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-3-[(3-chlorophenyl)methylsulfonyl]propanamide
SMILESO=C(CCS(=O)(=O)Cc1cccc(Cl)c1)NCc1ccc(F)cc1Cl
InChIInChI=1S/C17H16Cl2FNO3S/c18-14-3-1-2-12(8-14)11-25(23,24)7-6-17(22)21-10-13-4-5-15(20)9-16(13)19/h1-5,8-9H,6-7,10-11H2,(H,21,22)
InChIKeyCMYSXJOCRSGCEK-UHFFFAOYSA-N
XLogP3.75
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-3-[(3-chlorophenyl)methylsulfonyl]propanamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-3-[(3-chlorophenyl)methylsulfonyl]propanamide (CID 4139318) is N-[(2-chloro-4-fluorophenyl)methyl]-3-[(3-chlorophenyl)methylsulfonyl]propanamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-3-[(3-chlorophenyl)methylsulfonyl]propanamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-3-[(3-chlorophenyl)methylsulfonyl]propanamide is O=C(CCS(=O)(=O)Cc1cccc(Cl)c1)NCc1ccc(F)cc1Cl.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-3-[(3-chlorophenyl)methylsulfonyl]propanamide?
The InChIKey is CMYSXJOCRSGCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2FNO3S/c18-14-3-1-2-12(8-14)11-25(23,24)7-6-17(22)21-10-13-4-5-15(20)9-16(13)19/h1-5,8-9H,6-7,10-11H2,(H,21,22).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-3-[(3-chlorophenyl)methylsulfonyl]propanamide?
N-[(2-chloro-4-fluorophenyl)methyl]-3-[(3-chlorophenyl)methylsulfonyl]propanamide has a molecular weight of 404.29 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-3-[(3-chlorophenyl)methylsulfonyl]propanamide is sourced from PubChem (CID 4139318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).