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

C17H16Cl2FNO3S — CID 5122134

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfonyl]propanamide
SMILESO=C(CCS(=O)(=O)Cc1ccc(Cl)cc1)NCc1ccc(F)cc1Cl
InChIInChI=1S/C17H16Cl2FNO3S/c18-14-4-1-12(2-5-14)11-25(23,24)8-7-17(22)21-10-13-3-6-15(20)9-16(13)19/h1-6,9H,7-8,10-11H2,(H,21,22)
InChIKeyFELNOWGURWVPQT-UHFFFAOYSA-N
MW404.29 g/mol
LogP3.75
Rot. Bonds7

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

N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfonyl]propanamide (PubChem CID 5122134) 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-[(4-chlorophenyl)methylsulfonyl]propanamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfonyl]propanamide
PubChem CID5122134
Molecular FormulaC17H16Cl2FNO3S
Molecular Weight404.29 g/mol
Exact Mass403.02
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfonyl]propanamide
SMILESO=C(CCS(=O)(=O)Cc1ccc(Cl)cc1)NCc1ccc(F)cc1Cl
InChIInChI=1S/C17H16Cl2FNO3S/c18-14-4-1-12(2-5-14)11-25(23,24)8-7-17(22)21-10-13-3-6-15(20)9-16(13)19/h1-6,9H,7-8,10-11H2,(H,21,22)
InChIKeyFELNOWGURWVPQT-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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Related Compounds

2-[(2-chloro-6-fluorobenzyl)thio]-N-(2-phenylethyl)acetamide
CID 961752
N-(2,4-dichlorobenzyl)-1-(2-fluorophenylsulfonyl)piperidine-4-carboxamide
CID 27646915
N-(2,4-dichlorobenzyl)-4-(4-fluorophenylsulfonyl)piperidine-1-carboxamide
CID 46225085
2-benzylsulfonyl-N-[(2-chlorophenyl)methyl]acetamide
CID 2210190
3-(4-chlorophenyl)sulfonyl-N-[(4-methylphenyl)methyl]propanamide
CID 2265248
N-[(2-chlorophenyl)methyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 2265253
N-[(2-Chlorophenyl)methyl]-3-{[(3-chlorophenyl)methyl]sulfanyl}propanamide
CID 4219372
N-[(4-chlorophenyl)methyl]-2-(4-methylphenyl)sulfonylacetamide
CID 4786870
N-[(2-Chloro-4-fluorophenyl)methyl]-3-{[(2-chlorophenyl)methyl]sulfanyl}propanamide
CID 4987746
3-[(3-chlorobenzyl)sulfonyl]-N-(2-phenylethyl)propanamide
CID 5068934
(E)-N-benzyl-3-(2,4-dichlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 6063910
N-[(2-chlorophenyl)methyl]-1-(4-chlorophenyl)sulfonylcyclopropane-1-carboxamide
CID 15994262

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfonyl]propanamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfonyl]propanamide (CID 5122134) is N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfonyl]propanamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfonyl]propanamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfonyl]propanamide is O=C(CCS(=O)(=O)Cc1ccc(Cl)cc1)NCc1ccc(F)cc1Cl.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfonyl]propanamide?
The InChIKey is FELNOWGURWVPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2FNO3S/c18-14-4-1-12(2-5-14)11-25(23,24)8-7-17(22)21-10-13-3-6-15(20)9-16(13)19/h1-6,9H,7-8,10-11H2,(H,21,22).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-chlorophenyl)methylsulfonyl]propanamide?
N-[(2-chloro-4-fluorophenyl)methyl]-3-[(4-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-[(4-chlorophenyl)methylsulfonyl]propanamide is sourced from PubChem (CID 5122134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).