N-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-(iodomethyl)-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide

C25H27F3IN7O2S — CID 129044349

IUPACN-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-(iodomethyl)-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide
SMILESNc1nc(Nc2cc(CI)c(-c3ccc(S(=O)(=O)NC45CC6CC(CC(C6)C4)C5)nc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C25H27F3IN7O2S/c26-25(27,28)19-7-18(32-23-33-22(30)34-35-23)6-17(11-29)21(19)16-1-2-20(31-12-16)39(37,38)36-24-8-13-3-14(9-24)5-15(4-13)10-24/h1-2,6-7,12-15,36H,3-5,8-11H2,(H4,30,32,33,34,35)
InChIKeyPNOVDRYSLDLUOK-UHFFFAOYSA-N
MW673.50 g/mol
LogP5.39
Rot. Bonds7

About N-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-(iodomethyl)-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide

N-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-(iodomethyl)-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide (PubChem CID 129044349) has the molecular formula C25H27F3IN7O2S and a molecular weight of 673.50 g/mol. Its IUPAC name is N-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-(iodomethyl)-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-(iodomethyl)-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide
PubChem CID129044349
Molecular FormulaC25H27F3IN7O2S
Molecular Weight673.50 g/mol
Exact Mass673.09
IUPAC NameN-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-(iodomethyl)-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide
SMILESNc1nc(Nc2cc(CI)c(-c3ccc(S(=O)(=O)NC45CC6CC(CC(C6)C4)C5)nc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C25H27F3IN7O2S/c26-25(27,28)19-7-18(32-23-33-22(30)34-35-23)6-17(11-29)21(19)16-1-2-20(31-12-16)39(37,38)36-24-8-13-3-14(9-24)5-15(4-13)10-24/h1-2,6-7,12-15,36H,3-5,8-11H2,(H4,30,32,33,34,35)
InChIKeyPNOVDRYSLDLUOK-UHFFFAOYSA-N
XLogP5.39
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.50
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-(iodomethyl)-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide?
The IUPAC name of N-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-(iodomethyl)-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide (CID 129044349) is N-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-(iodomethyl)-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide.
What is the SMILES notation for N-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-(iodomethyl)-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide?
The canonical SMILES for N-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-(iodomethyl)-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide is Nc1nc(Nc2cc(CI)c(-c3ccc(S(=O)(=O)NC45CC6CC(CC(C6)C4)C5)nc3)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of N-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-(iodomethyl)-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide?
The InChIKey is PNOVDRYSLDLUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3IN7O2S/c26-25(27,28)19-7-18(32-23-33-22(30)34-35-23)6-17(11-29)21(19)16-1-2-20(31-12-16)39(37,38)36-24-8-13-3-14(9-24)5-15(4-13)10-24/h1-2,6-7,12-15,36H,3-5,8-11H2,(H4,30,32,33,34,35).
What are the key properties of N-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-(iodomethyl)-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide?
N-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-(iodomethyl)-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide has a molecular weight of 673.50 g/mol, XLogP of 5.39, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-5-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-(iodomethyl)-6-(trifluoromethyl)phenyl]pyridine-2-sulfonamide is sourced from PubChem (CID 129044349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).