4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1-oxothian-4-yl)benzenesulfonamide;3,3,3-trifluoro-2-methylprop-1-ene

C26H32F3N3O3S2 — CID 143647097

IUPAC4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1-oxothian-4-yl)benzenesulfonamide;3,3,3-trifluoro-2-methylprop-1-ene
SMILESC=C(C)C(F)(F)F.CC(C)(C)c1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)CC4)cc3)ccnc2[nH]1
InChIInChI=1S/C22H27N3O3S2.C4H5F3/c1-22(2,3)20-14-19-18(8-11-23-21(19)24-20)15-4-6-17(7-5-15)30(27,28)25-16-9-12-29(26)13-10-16;1-3(2)4(5,6)7/h4-8,11,14,16,25H,9-10,12-13H2,1-3H3,(H,23,24);1H2,2H3
InChIKeyPZPPJUJXJKMPGK-UHFFFAOYSA-N
MW555.69 g/mol
LogP5.84
Rot. Bonds4

About 4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1-oxothian-4-yl)benzenesulfonamide;3,3,3-trifluoro-2-methylprop-1-ene

4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1-oxothian-4-yl)benzenesulfonamide;3,3,3-trifluoro-2-methylprop-1-ene (PubChem CID 143647097) has the molecular formula C26H32F3N3O3S2 and a molecular weight of 555.69 g/mol. Its IUPAC name is 4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1-oxothian-4-yl)benzenesulfonamide;3,3,3-trifluoro-2-methylprop-1-ene.

Molecular Properties

Compound Name4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1-oxothian-4-yl)benzenesulfonamide;3,3,3-trifluoro-2-methylprop-1-ene
PubChem CID143647097
Molecular FormulaC26H32F3N3O3S2
Molecular Weight555.69 g/mol
Exact Mass555.18
IUPAC Name4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1-oxothian-4-yl)benzenesulfonamide;3,3,3-trifluoro-2-methylprop-1-ene
SMILESC=C(C)C(F)(F)F.CC(C)(C)c1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)CC4)cc3)ccnc2[nH]1
InChIInChI=1S/C22H27N3O3S2.C4H5F3/c1-22(2,3)20-14-19-18(8-11-23-21(19)24-20)15-4-6-17(7-5-15)30(27,28)25-16-9-12-29(26)13-10-16;1-3(2)4(5,6)7/h4-8,11,14,16,25H,9-10,12-13H2,1-3H3,(H,23,24);1H2,2H3
InChIKeyPZPPJUJXJKMPGK-UHFFFAOYSA-N
XLogP5.84
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.69
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1-oxothian-4-yl)benzenesulfonamide;3,3,3-trifluoro-2-methylprop-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1-oxothian-4-yl)benzenesulfonamide;3,3,3-trifluoro-2-methylprop-1-ene?
The IUPAC name of 4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1-oxothian-4-yl)benzenesulfonamide;3,3,3-trifluoro-2-methylprop-1-ene (CID 143647097) is 4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1-oxothian-4-yl)benzenesulfonamide;3,3,3-trifluoro-2-methylprop-1-ene.
What is the SMILES notation for 4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1-oxothian-4-yl)benzenesulfonamide;3,3,3-trifluoro-2-methylprop-1-ene?
The canonical SMILES for 4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1-oxothian-4-yl)benzenesulfonamide;3,3,3-trifluoro-2-methylprop-1-ene is C=C(C)C(F)(F)F.CC(C)(C)c1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)CC4)cc3)ccnc2[nH]1.
What is the InChIKey of 4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1-oxothian-4-yl)benzenesulfonamide;3,3,3-trifluoro-2-methylprop-1-ene?
The InChIKey is PZPPJUJXJKMPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S2.C4H5F3/c1-22(2,3)20-14-19-18(8-11-23-21(19)24-20)15-4-6-17(7-5-15)30(27,28)25-16-9-12-29(26)13-10-16;1-3(2)4(5,6)7/h4-8,11,14,16,25H,9-10,12-13H2,1-3H3,(H,23,24);1H2,2H3.
What are the key properties of 4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1-oxothian-4-yl)benzenesulfonamide;3,3,3-trifluoro-2-methylprop-1-ene?
4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1-oxothian-4-yl)benzenesulfonamide;3,3,3-trifluoro-2-methylprop-1-ene has a molecular weight of 555.69 g/mol, XLogP of 5.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-(1-oxothian-4-yl)benzenesulfonamide;3,3,3-trifluoro-2-methylprop-1-ene is sourced from PubChem (CID 143647097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).