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

C29H28F3N3O3S — CID 24759948

IUPACN-tert-butyl-3-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]benzenesulfonamide
SMILESCOc1cc(-c2cc(C)nc(-c3ccnc(-c4cccc(S(=O)(=O)NC(C)(C)C)c4)c3)c2)ccc1C(F)(F)F
InChIInChI=1S/C29H28F3N3O3S/c1-18-13-22(19-9-10-24(29(30,31)32)27(17-19)38-5)16-26(34-18)21-11-12-33-25(15-21)20-7-6-8-23(14-20)39(36,37)35-28(2,3)4/h6-17,35H,1-5H3
InChIKeyKWZRLKKHTFIADP-UHFFFAOYSA-N
MW555.62 g/mol
LogP6.89
Rot. Bonds6

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

N-tert-butyl-3-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]benzenesulfonamide (PubChem CID 24759948) has the molecular formula C29H28F3N3O3S and a molecular weight of 555.62 g/mol. Its IUPAC name is N-tert-butyl-3-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]benzenesulfonamide
PubChem CID24759948
Molecular FormulaC29H28F3N3O3S
Molecular Weight555.62 g/mol
Exact Mass555.18
IUPAC NameN-tert-butyl-3-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]benzenesulfonamide
SMILESCOc1cc(-c2cc(C)nc(-c3ccnc(-c4cccc(S(=O)(=O)NC(C)(C)C)c4)c3)c2)ccc1C(F)(F)F
InChIInChI=1S/C29H28F3N3O3S/c1-18-13-22(19-9-10-24(29(30,31)32)27(17-19)38-5)16-26(34-18)21-11-12-33-25(15-21)20-7-6-8-23(14-20)39(36,37)35-28(2,3)4/h6-17,35H,1-5H3
InChIKeyKWZRLKKHTFIADP-UHFFFAOYSA-N
XLogP6.89
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.62
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]benzenesulfonamide (CID 24759948) is N-tert-butyl-3-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]benzenesulfonamide is COc1cc(-c2cc(C)nc(-c3ccnc(-c4cccc(S(=O)(=O)NC(C)(C)C)c4)c3)c2)ccc1C(F)(F)F.
What is the InChIKey of N-tert-butyl-3-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
The InChIKey is KWZRLKKHTFIADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O3S/c1-18-13-22(19-9-10-24(29(30,31)32)27(17-19)38-5)16-26(34-18)21-11-12-33-25(15-21)20-7-6-8-23(14-20)39(36,37)35-28(2,3)4/h6-17,35H,1-5H3.
What are the key properties of N-tert-butyl-3-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]benzenesulfonamide?
N-tert-butyl-3-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]benzenesulfonamide has a molecular weight of 555.62 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[4-[4-[3-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-2-pyridinyl]-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 24759948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).