N-[4-[(3-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide

C22H19ClF3N3O3S — CID 87856471

IUPACN-[4-[(3-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide
SMILESCS(=O)(=O)N(Cc1cccc(Cl)c1)c1ccc(N(C=O)Cc2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C22H19ClF3N3O3S/c1-33(31,32)29(14-16-3-2-4-18(23)11-16)20-8-6-19(7-9-20)28(15-30)13-17-5-10-21(27-12-17)22(24,25)26/h2-12,15H,13-14H2,1H3
InChIKeyZDGJNXWLMNCNPF-UHFFFAOYSA-N
MW497.93 g/mol
LogP4.88
Rot. Bonds8

About N-[4-[(3-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide

N-[4-[(3-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide (PubChem CID 87856471) has the molecular formula C22H19ClF3N3O3S and a molecular weight of 497.93 g/mol. Its IUPAC name is N-[4-[(3-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide.

Molecular Properties

Compound NameN-[4-[(3-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide
PubChem CID87856471
Molecular FormulaC22H19ClF3N3O3S
Molecular Weight497.93 g/mol
Exact Mass497.08
IUPAC NameN-[4-[(3-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide
SMILESCS(=O)(=O)N(Cc1cccc(Cl)c1)c1ccc(N(C=O)Cc2ccc(C(F)(F)F)nc2)cc1
InChIInChI=1S/C22H19ClF3N3O3S/c1-33(31,32)29(14-16-3-2-4-18(23)11-16)20-8-6-19(7-9-20)28(15-30)13-17-5-10-21(27-12-17)22(24,25)26/h2-12,15H,13-14H2,1H3
InChIKeyZDGJNXWLMNCNPF-UHFFFAOYSA-N
XLogP4.88
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.93
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2,3-dichlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide
CID 87726081
N-[4-[(2-methylphenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide
CID 87725947
4-[(3-chlorophenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 140515248
4-[(3-methoxyphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 140515239
N-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 16660626
N-[(3-chlorophenyl)methyl]-N-(2-methylphenyl)methanesulfonamide
CID 838647
4-[(5-fluoro-2-methylphenyl)methyl-methylsulfonylamino]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]benzamide
CID 140515245
N-methyl-N-[6-(trifluoromethyl)-3-pyridinyl]formamide
CID 174048843
2-[4-[(2-chlorophenyl)methyl-methylsulfonylamino]phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]acetamide
CID 69208048
3-chloro-N-[(3-chlorophenyl)methyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide
CID 46022998
6-chloro-N-[(3-chlorophenyl)methyl]-N-ethylpyridine-3-sulfonamide
CID 61045031
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 133153847

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide?
The IUPAC name of N-[4-[(3-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide (CID 87856471) is N-[4-[(3-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide.
What is the SMILES notation for N-[4-[(3-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide?
The canonical SMILES for N-[4-[(3-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide is CS(=O)(=O)N(Cc1cccc(Cl)c1)c1ccc(N(C=O)Cc2ccc(C(F)(F)F)nc2)cc1.
What is the InChIKey of N-[4-[(3-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide?
The InChIKey is ZDGJNXWLMNCNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O3S/c1-33(31,32)29(14-16-3-2-4-18(23)11-16)20-8-6-19(7-9-20)28(15-30)13-17-5-10-21(27-12-17)22(24,25)26/h2-12,15H,13-14H2,1H3.
What are the key properties of N-[4-[(3-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide?
N-[4-[(3-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide has a molecular weight of 497.93 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-chlorophenyl)methyl-methylsulfonylamino]phenyl]-N-[[6-(trifluoromethyl)-3-pyridinyl]methyl]formamide is sourced from PubChem (CID 87856471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).