3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(2-hydroxyphenyl)methyl]-N-methylpropanamide

C18H18ClF3N2O4S — CID 55866324

IUPAC3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(2-hydroxyphenyl)methyl]-N-methylpropanamide
SMILESCN(Cc1ccccc1O)C(=O)CCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H18ClF3N2O4S/c1-24(11-12-4-2-3-5-16(12)25)17(26)8-9-23-29(27,28)13-6-7-15(19)14(10-13)18(20,21)22/h2-7,10,23,25H,8-9,11H2,1H3
InChIKeyWRCCKIMHEDUNFZ-UHFFFAOYSA-N
MW450.87 g/mol
LogP3.39
Rot. Bonds7

About 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(2-hydroxyphenyl)methyl]-N-methylpropanamide

3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(2-hydroxyphenyl)methyl]-N-methylpropanamide (PubChem CID 55866324) has the molecular formula C18H18ClF3N2O4S and a molecular weight of 450.87 g/mol. Its IUPAC name is 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(2-hydroxyphenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(2-hydroxyphenyl)methyl]-N-methylpropanamide
PubChem CID55866324
Molecular FormulaC18H18ClF3N2O4S
Molecular Weight450.87 g/mol
Exact Mass450.06
IUPAC Name3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(2-hydroxyphenyl)methyl]-N-methylpropanamide
SMILESCN(Cc1ccccc1O)C(=O)CCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C18H18ClF3N2O4S/c1-24(11-12-4-2-3-5-16(12)25)17(26)8-9-23-29(27,28)13-6-7-15(19)14(10-13)18(20,21)22/h2-7,10,23,25H,8-9,11H2,1H3
InChIKeyWRCCKIMHEDUNFZ-UHFFFAOYSA-N
XLogP3.39
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.87
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl-methylamino]methyl]-2-methylfuran-3-carboxylate
CID 55461549
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(N-methylanilino)ethyl]propanamide
CID 55447360
N-tert-butyl-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 78777743
3-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 9368930
4-chloro-N-propyl-3-(trifluoromethyl)benzenesulfonamide
CID 2443168
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-(2-fluorophenyl)propanamide
CID 24639635
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[2-(dimethylamino)-2-thiophen-2-ylethyl]propanamide
CID 55331582
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-(2-methoxyethyl)propanamide
CID 51147527
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-(3-phenylpropyl)propanamide
CID 35806518
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-(trifluoromethyl)benzenesulfonamide
CID 35811464
N-benzyl-3-[4-chloro-3-(trifluoromethyl)anilino]-N-methylpropanamide
CID 109020527
4-chloro-N-[(E)-pent-3-enyl]-3-(trifluoromethyl)benzenesulfonamide
CID 115628739

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(2-hydroxyphenyl)methyl]-N-methylpropanamide?
The IUPAC name of 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(2-hydroxyphenyl)methyl]-N-methylpropanamide (CID 55866324) is 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(2-hydroxyphenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(2-hydroxyphenyl)methyl]-N-methylpropanamide?
The canonical SMILES for 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(2-hydroxyphenyl)methyl]-N-methylpropanamide is CN(Cc1ccccc1O)C(=O)CCNS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(2-hydroxyphenyl)methyl]-N-methylpropanamide?
The InChIKey is WRCCKIMHEDUNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N2O4S/c1-24(11-12-4-2-3-5-16(12)25)17(26)8-9-23-29(27,28)13-6-7-15(19)14(10-13)18(20,21)22/h2-7,10,23,25H,8-9,11H2,1H3.
What are the key properties of 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(2-hydroxyphenyl)methyl]-N-methylpropanamide?
3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(2-hydroxyphenyl)methyl]-N-methylpropanamide has a molecular weight of 450.87 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(2-hydroxyphenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 55866324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).