3-[(4-bromophenyl)sulfonylamino]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide

C18H18BrF3N2O4S — CID 38075553

IUPAC3-[(4-bromophenyl)sulfonylamino]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
SMILESCN(Cc1ccccc1OC(F)(F)F)C(=O)CCNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrF3N2O4S/c1-24(12-13-4-2-3-5-16(13)28-18(20,21)22)17(25)10-11-23-29(26,27)15-8-6-14(19)7-9-15/h2-9,23H,10-12H2,1H3
InChIKeyXVLAAKKHMNZQIF-UHFFFAOYSA-N
MW495.32 g/mol
LogP3.67
Rot. Bonds8

About 3-[(4-bromophenyl)sulfonylamino]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide

3-[(4-bromophenyl)sulfonylamino]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide (PubChem CID 38075553) has the molecular formula C18H18BrF3N2O4S and a molecular weight of 495.32 g/mol. Its IUPAC name is 3-[(4-bromophenyl)sulfonylamino]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[(4-bromophenyl)sulfonylamino]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
PubChem CID38075553
Molecular FormulaC18H18BrF3N2O4S
Molecular Weight495.32 g/mol
Exact Mass494.01
IUPAC Name3-[(4-bromophenyl)sulfonylamino]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
SMILESCN(Cc1ccccc1OC(F)(F)F)C(=O)CCNS(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H18BrF3N2O4S/c1-24(12-13-4-2-3-5-16(13)28-18(20,21)22)17(25)10-11-23-29(26,27)15-8-6-14(19)7-9-15/h2-9,23H,10-12H2,1H3
InChIKeyXVLAAKKHMNZQIF-UHFFFAOYSA-N
XLogP3.67
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.32
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,4-dimethylphenyl)sulfonylamino]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 55549968
N-benzyl-3-[(4-bromophenyl)sulfonylamino]-N-methylpropanamide
CID 17192390
3-(benzenesulfonamido)-N-[(5-bromo-2-fluorophenyl)methyl]-N-methylpropanamide
CID 55580381
3-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119278533
N-methyl-4-(prop-2-ynylsulfamoyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 38076715
2-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 119278536
4-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide;hydrochloride
CID 119278553
2-amino-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119278535
N-[(2-methoxyphenyl)methyl]-N-methyl-3-[(2,3,4,5,6-pentamethylphenyl)sulfonylamino]propanamide
CID 55347838
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 24548621
N-methyl-3-(4-methylphenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 55550183
3-[(3,4-dimethylphenyl)sulfonylamino]-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 9368930

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)sulfonylamino]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide?
The IUPAC name of 3-[(4-bromophenyl)sulfonylamino]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide (CID 38075553) is 3-[(4-bromophenyl)sulfonylamino]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[(4-bromophenyl)sulfonylamino]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide?
The canonical SMILES for 3-[(4-bromophenyl)sulfonylamino]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide is CN(Cc1ccccc1OC(F)(F)F)C(=O)CCNS(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)sulfonylamino]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide?
The InChIKey is XVLAAKKHMNZQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrF3N2O4S/c1-24(12-13-4-2-3-5-16(13)28-18(20,21)22)17(25)10-11-23-29(26,27)15-8-6-14(19)7-9-15/h2-9,23H,10-12H2,1H3.
What are the key properties of 3-[(4-bromophenyl)sulfonylamino]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide?
3-[(4-bromophenyl)sulfonylamino]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide has a molecular weight of 495.32 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)sulfonylamino]-N-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide is sourced from PubChem (CID 38075553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).