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

C24H16F3NO4S2 — CID 155526302

IUPAC4-methyl-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F)c(O)c4F)s3)c2)cc1
InChIInChI=1S/C24H16F3NO4S2/c1-13-5-7-16(8-6-13)34(31,32)28-15-4-2-3-14(11-15)19-9-10-20(33-19)23(29)17-12-18(25)22(27)24(30)21(17)26/h2-12,28,30H,1H3
InChIKeyXDBFOIZCTXHZMT-UHFFFAOYSA-N
MW503.52 g/mol
LogP5.88
Rot. Bonds6

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

4-methyl-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide (PubChem CID 155526302) has the molecular formula C24H16F3NO4S2 and a molecular weight of 503.52 g/mol. Its IUPAC name is 4-methyl-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
PubChem CID155526302
Molecular FormulaC24H16F3NO4S2
Molecular Weight503.52 g/mol
Exact Mass503.05
IUPAC Name4-methyl-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F)c(O)c4F)s3)c2)cc1
InChIInChI=1S/C24H16F3NO4S2/c1-13-5-7-16(8-6-13)34(31,32)28-15-4-2-3-14(11-15)19-9-10-20(33-19)23(29)17-12-18(25)22(27)24(30)21(17)26/h2-12,28,30H,1H3
InChIKeyXDBFOIZCTXHZMT-UHFFFAOYSA-N
XLogP5.88
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 55.88
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide (CID 155526302) is 4-methyl-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F)c(O)c4F)s3)c2)cc1.
What is the InChIKey of 4-methyl-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide?
The InChIKey is XDBFOIZCTXHZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F3NO4S2/c1-13-5-7-16(8-6-13)34(31,32)28-15-4-2-3-14(11-15)19-9-10-20(33-19)23(29)17-12-18(25)22(27)24(30)21(17)26/h2-12,28,30H,1H3.
What are the key properties of 4-methyl-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide?
4-methyl-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide has a molecular weight of 503.52 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 155526302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).