N-tert-butyl-5-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]thiophene-2-sulfonamide

C27H26F3N3O3S2 — CID 24759949

IUPACN-tert-butyl-5-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]thiophene-2-sulfonamide
SMILESCOc1cc(-c2cc(C)nc(-c3ccnc(-c4ccc(S(=O)(=O)NC(C)(C)C)s4)c3)c2)ccc1C(F)(F)F
InChIInChI=1S/C27H26F3N3O3S2/c1-16-12-19(17-6-7-20(27(28,29)30)23(15-17)36-5)14-21(32-16)18-10-11-31-22(13-18)24-8-9-25(37-24)38(34,35)33-26(2,3)4/h6-15,33H,1-5H3
InChIKeyGQYLPRQYHBELGL-UHFFFAOYSA-N
MW561.65 g/mol
LogP6.95
Rot. Bonds6

About N-tert-butyl-5-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]thiophene-2-sulfonamide

N-tert-butyl-5-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]thiophene-2-sulfonamide (PubChem CID 24759949) has the molecular formula C27H26F3N3O3S2 and a molecular weight of 561.65 g/mol. Its IUPAC name is N-tert-butyl-5-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]thiophene-2-sulfonamide
PubChem CID24759949
Molecular FormulaC27H26F3N3O3S2
Molecular Weight561.65 g/mol
Exact Mass561.14
IUPAC NameN-tert-butyl-5-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]thiophene-2-sulfonamide
SMILESCOc1cc(-c2cc(C)nc(-c3ccnc(-c4ccc(S(=O)(=O)NC(C)(C)C)s4)c3)c2)ccc1C(F)(F)F
InChIInChI=1S/C27H26F3N3O3S2/c1-16-12-19(17-6-7-20(27(28,29)30)23(15-17)36-5)14-21(32-16)18-10-11-31-22(13-18)24-8-9-25(37-24)38(34,35)33-26(2,3)4/h6-15,33H,1-5H3
InChIKeyGQYLPRQYHBELGL-UHFFFAOYSA-N
XLogP6.95
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.65
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]thiophene-2-sulfonamide?
The IUPAC name of N-tert-butyl-5-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]thiophene-2-sulfonamide (CID 24759949) is N-tert-butyl-5-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-tert-butyl-5-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]thiophene-2-sulfonamide?
The canonical SMILES for N-tert-butyl-5-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]thiophene-2-sulfonamide is COc1cc(-c2cc(C)nc(-c3ccnc(-c4ccc(S(=O)(=O)NC(C)(C)C)s4)c3)c2)ccc1C(F)(F)F.
What is the InChIKey of N-tert-butyl-5-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]thiophene-2-sulfonamide?
The InChIKey is GQYLPRQYHBELGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O3S2/c1-16-12-19(17-6-7-20(27(28,29)30)23(15-17)36-5)14-21(32-16)18-10-11-31-22(13-18)24-8-9-25(37-24)38(34,35)33-26(2,3)4/h6-15,33H,1-5H3.
What are the key properties of N-tert-butyl-5-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]thiophene-2-sulfonamide?
N-tert-butyl-5-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]thiophene-2-sulfonamide has a molecular weight of 561.65 g/mol, XLogP of 6.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]thiophene-2-sulfonamide is sourced from PubChem (CID 24759949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).