N-[[4-chloro-2-(4-methoxybenzoyl)phenyl]methyl]-1,1,1-trifluoromethanesulfonamide

C16H13ClF3NO4S — CID 135058504

IUPACN-[[4-chloro-2-(4-methoxybenzoyl)phenyl]methyl]-1,1,1-trifluoromethanesulfonamide
SMILESCOc1ccc(C(=O)c2cc(Cl)ccc2CNS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H13ClF3NO4S/c1-25-13-6-3-10(4-7-13)15(22)14-8-12(17)5-2-11(14)9-21-26(23,24)16(18,19)20/h2-8,21H,9H2,1H3
InChIKeyNZWFLCKPERYQEY-UHFFFAOYSA-N
MW407.80 g/mol
LogP3.52
Rot. Bonds6

About N-[[4-chloro-2-(4-methoxybenzoyl)phenyl]methyl]-1,1,1-trifluoromethanesulfonamide

N-[[4-chloro-2-(4-methoxybenzoyl)phenyl]methyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 135058504) has the molecular formula C16H13ClF3NO4S and a molecular weight of 407.80 g/mol. Its IUPAC name is N-[[4-chloro-2-(4-methoxybenzoyl)phenyl]methyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[[4-chloro-2-(4-methoxybenzoyl)phenyl]methyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID135058504
Molecular FormulaC16H13ClF3NO4S
Molecular Weight407.80 g/mol
Exact Mass407.02
IUPAC NameN-[[4-chloro-2-(4-methoxybenzoyl)phenyl]methyl]-1,1,1-trifluoromethanesulfonamide
SMILESCOc1ccc(C(=O)c2cc(Cl)ccc2CNS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H13ClF3NO4S/c1-25-13-6-3-10(4-7-13)15(22)14-8-12(17)5-2-11(14)9-21-26(23,24)16(18,19)20/h2-8,21H,9H2,1H3
InChIKeyNZWFLCKPERYQEY-UHFFFAOYSA-N
XLogP3.52
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.80
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-fluoro-5-methoxyphenyl)-(4-methoxyphenyl)methanone
CID 102282476
N-[4-chloro-2-(4-methoxybenzoyl)phenyl]-2-methylprop-2-enamide
CID 130352475
(5-chloro-2-fluorophenyl)-[4-[(2-methylpropan-2-yl)oxy]phenyl]methanone
CID 146005384
(4-chlorophenyl)-(2-fluoro-4-methoxyphenyl)methanone
CID 22475222
(4-chlorophenyl)-[2-propyl-5-(trifluoromethoxy)phenyl]methanone
CID 150676491
(3-amino-5-chloro-2-hydroxyphenyl)-(4-methoxyphenyl)methanone;hydrochloride
CID 70554532
(4-chloro-2-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methanone
CID 114970683
(4-methoxyphenyl)-(2,4,5-trifluorophenyl)methanone
CID 103693772
(2-fluoro-4-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methanone
CID 22314037
(4-chlorophenyl)-[4-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]propan-2-yl]phenoxy]phenyl]methanone
CID 59816947
(4-chlorophenyl)-[5-(4-chlorophenyl)-3-(4-methoxyphenyl)thiophen-2-yl]methanone
CID 10961144
(5-chloro-2-fluorophenyl)-(3,4-dimethoxyphenyl)methanone
CID 43338818

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(4-methoxybenzoyl)phenyl]methyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[[4-chloro-2-(4-methoxybenzoyl)phenyl]methyl]-1,1,1-trifluoromethanesulfonamide (CID 135058504) is N-[[4-chloro-2-(4-methoxybenzoyl)phenyl]methyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[[4-chloro-2-(4-methoxybenzoyl)phenyl]methyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[[4-chloro-2-(4-methoxybenzoyl)phenyl]methyl]-1,1,1-trifluoromethanesulfonamide is COc1ccc(C(=O)c2cc(Cl)ccc2CNS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[[4-chloro-2-(4-methoxybenzoyl)phenyl]methyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is NZWFLCKPERYQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3NO4S/c1-25-13-6-3-10(4-7-13)15(22)14-8-12(17)5-2-11(14)9-21-26(23,24)16(18,19)20/h2-8,21H,9H2,1H3.
What are the key properties of N-[[4-chloro-2-(4-methoxybenzoyl)phenyl]methyl]-1,1,1-trifluoromethanesulfonamide?
N-[[4-chloro-2-(4-methoxybenzoyl)phenyl]methyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 407.80 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(4-methoxybenzoyl)phenyl]methyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 135058504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).