N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]methanesulfonamide

C18H12F3NO4S2 — CID 122652982

IUPACN-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c1
InChIInChI=1S/C18H12F3NO4S2/c1-28(25,26)22-10-4-2-3-9(7-10)13-5-6-14(27-13)17(23)11-8-12(19)16(21)18(24)15(11)20/h2-8,22,24H,1H3
InChIKeyOGYFEKDOKSVIOK-UHFFFAOYSA-N
MW427.43 g/mol
LogP4.14
Rot. Bonds5

About N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]methanesulfonamide

N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]methanesulfonamide (PubChem CID 122652982) has the molecular formula C18H12F3NO4S2 and a molecular weight of 427.43 g/mol. Its IUPAC name is N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]methanesulfonamide
PubChem CID122652982
Molecular FormulaC18H12F3NO4S2
Molecular Weight427.43 g/mol
Exact Mass427.02
IUPAC NameN-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c1
InChIInChI=1S/C18H12F3NO4S2/c1-28(25,26)22-10-4-2-3-9(7-10)13-5-6-14(27-13)17(23)11-8-12(19)16(21)18(24)15(11)20/h2-8,22,24H,1H3
InChIKeyOGYFEKDOKSVIOK-UHFFFAOYSA-N
XLogP4.14
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.43
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

17ss-HSD2 inhibitor 24
CID 139030522
4-methyl-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
CID 155526302
3-chloro-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
CID 155530633
2-cyano-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
CID 155531966
N-[2,4-difluoro-5-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]-4-fluorobenzenesulfonamide
CID 155538884
3-methyl-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
CID 155545568
4-chloro-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
CID 155553373
4-fluoro-N-[2-methyl-5-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
CID 155558001
N-(3-[5-(3-Hydroxyphenyl)-2-thienyl]phenyl)methanesulfonamide
CID 25192481
N-[3-[5-(3-hydroxybenzoyl)thiophen-2-yl]phenyl]-4-methylbenzenesulfonamide
CID 56928979
N-[3-[5-(3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
CID 122194303
[5-(3-Aminophenyl)thiophen-2-yl]-(2,6-difluoro-3-hydroxyphenyl)methanone
CID 122194409

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]methanesulfonamide (CID 122652982) is N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)c1.
What is the InChIKey of N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]methanesulfonamide?
The InChIKey is OGYFEKDOKSVIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO4S2/c1-28(25,26)22-10-4-2-3-9(7-10)13-5-6-14(27-13)17(23)11-8-12(19)16(21)18(24)15(11)20/h2-8,22,24H,1H3.
What are the key properties of N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]methanesulfonamide?
N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]methanesulfonamide has a molecular weight of 427.43 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 122652982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).