N-(3-chlorophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]methanesulfonamide

C17H15ClF3N3O4S — CID 126508243

IUPACN-(3-chlorophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)NNC(=O)C(F)F)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C17H15ClF3N3O4S/c1-29(27,28)24(13-4-2-3-12(18)8-13)9-11-6-5-10(7-14(11)19)16(25)22-23-17(26)15(20)21/h2-8,15H,9H2,1H3,(H,22,25)(H,23,26)
InChIKeyZHHHWACGJBCWIB-UHFFFAOYSA-N
MW449.84 g/mol
LogP2.47
Rot. Bonds6

About N-(3-chlorophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]methanesulfonamide

N-(3-chlorophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]methanesulfonamide (PubChem CID 126508243) has the molecular formula C17H15ClF3N3O4S and a molecular weight of 449.84 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]methanesulfonamide
PubChem CID126508243
Molecular FormulaC17H15ClF3N3O4S
Molecular Weight449.84 g/mol
Exact Mass449.04
IUPAC NameN-(3-chlorophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)N(Cc1ccc(C(=O)NNC(=O)C(F)F)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C17H15ClF3N3O4S/c1-29(27,28)24(13-4-2-3-12(18)8-13)9-11-6-5-10(7-14(11)19)16(25)22-23-17(26)15(20)21/h2-8,15H,9H2,1H3,(H,22,25)(H,23,26)
InChIKeyZHHHWACGJBCWIB-UHFFFAOYSA-N
XLogP2.47
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.84
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-phenylmethanesulfonamide
CID 126507038
N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]-N-(2-methylphenyl)methanesulfonamide
CID 126506645
N-(3-fluorophenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]methanesulfonamide
CID 126507841
N-[2-[4-[(3-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2-difluoroacetamide;N-(3-chlorophenyl)-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]methanesulfonamide
CID 159773578
N-[2-(3-chloro-N-methylsulfonylanilino)ethyl]-3,4-difluorobenzamide
CID 113069894
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(3-methoxyphenyl)methanesulfonamide;2,2-difluoro-N-[2-[3-fluoro-4-[(3-methoxy-N-methylsulfonylanilino)methyl]phenyl]-2-oxoethyl]acetamide
CID 161109242
N-[[4-[(3,3-difluoroprop-1-en-2-ylamino)carbamoyl]-2-fluorophenyl]methyl]-N-[2-(trifluoromethyl)phenyl]methanesulfonamide
CID 145238619
CID 145238312
CID 145238312
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-N-(2-chlorophenyl)methanesulfonamide;N-[2-[4-[(2-chloro-N-methylsulfonylanilino)methyl]-3-fluorophenyl]-2-oxoethyl]-2,2-difluoroacetamide
CID 161085924
(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100720970
2-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-7-carboxylic acid
CID 134584064
2-(3-chloro-N-methylsulfonylanilino)-N-(3-fluorophenyl)acetamide
CID 1318710

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]methanesulfonamide?
The IUPAC name of N-(3-chlorophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]methanesulfonamide (CID 126508243) is N-(3-chlorophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]methanesulfonamide?
The canonical SMILES for N-(3-chlorophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]methanesulfonamide is CS(=O)(=O)N(Cc1ccc(C(=O)NNC(=O)C(F)F)cc1F)c1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]methanesulfonamide?
The InChIKey is ZHHHWACGJBCWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O4S/c1-29(27,28)24(13-4-2-3-12(18)8-13)9-11-6-5-10(7-14(11)19)16(25)22-23-17(26)15(20)21/h2-8,15H,9H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N-(3-chlorophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]methanesulfonamide?
N-(3-chlorophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]methanesulfonamide has a molecular weight of 449.84 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-[[4-[[(2,2-difluoroacetyl)amino]carbamoyl]-2-fluorophenyl]methyl]methanesulfonamide is sourced from PubChem (CID 126508243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).