N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide

C25H18F3N3O4S2 — CID 73295107

IUPACN-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESCN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5cccc(OC(F)(F)F)c5)c4)s3)ccc2C1=O
InChIInChI=1S/C25H18F3N3O4S2/c1-31-14-17-9-15(5-6-21(17)24(31)32)22-7-8-23(36-22)16-10-18(13-29-12-16)30-37(33,34)20-4-2-3-19(11-20)35-25(26,27)28/h2-13,30H,14H2,1H3
InChIKeyIRGLBGMGYRRFOR-UHFFFAOYSA-N
MW545.56 g/mol
LogP5.76
Rot. Bonds6

About N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide

N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide (PubChem CID 73295107) has the molecular formula C25H18F3N3O4S2 and a molecular weight of 545.56 g/mol. Its IUPAC name is N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide
PubChem CID73295107
Molecular FormulaC25H18F3N3O4S2
Molecular Weight545.56 g/mol
Exact Mass545.07
IUPAC NameN-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESCN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5cccc(OC(F)(F)F)c5)c4)s3)ccc2C1=O
InChIInChI=1S/C25H18F3N3O4S2/c1-31-14-17-9-15(5-6-21(17)24(31)32)22-7-8-23(36-22)16-10-18(13-29-12-16)30-37(33,34)20-4-2-3-19(11-20)35-25(26,27)28/h2-13,30H,14H2,1H3
InChIKeyIRGLBGMGYRRFOR-UHFFFAOYSA-N
XLogP5.76
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.56
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide (CID 73295107) is N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide is CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5cccc(OC(F)(F)F)c5)c4)s3)ccc2C1=O.
What is the InChIKey of N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is IRGLBGMGYRRFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O4S2/c1-31-14-17-9-15(5-6-21(17)24(31)32)22-7-8-23(36-22)16-10-18(13-29-12-16)30-37(33,34)20-4-2-3-19(11-20)35-25(26,27)28/h2-13,30H,14H2,1H3.
What are the key properties of N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide?
N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 545.56 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]-3-pyridinyl]-3-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 73295107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).