N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(3,3,3-trifluoropropyl)-4-[(2,3,6-trimethyl-4-pyridinyl)oxymethyl]phenyl]benzenesulfonamide

C29H30F3N3O4S — CID 59102488

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(3,3,3-trifluoropropyl)-4-[(2,3,6-trimethyl-4-pyridinyl)oxymethyl]phenyl]benzenesulfonamide
SMILESCc1cc(OCc2ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(CCC(F)(F)F)c2)c(C)c(C)n1
InChIInChI=1S/C29H30F3N3O4S/c1-17-14-26(18(2)20(4)33-17)38-16-22-10-11-24(23(15-22)12-13-29(30,31)32)25-8-6-7-9-27(25)40(36,37)35-28-19(3)21(5)34-39-28/h6-11,14-15,35H,12-13,16H2,1-5H3
InChIKeyYAIXADVDLJRQKE-UHFFFAOYSA-N
MW573.64 g/mol
LogP7.15
Rot. Bonds9

About N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(3,3,3-trifluoropropyl)-4-[(2,3,6-trimethyl-4-pyridinyl)oxymethyl]phenyl]benzenesulfonamide

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(3,3,3-trifluoropropyl)-4-[(2,3,6-trimethyl-4-pyridinyl)oxymethyl]phenyl]benzenesulfonamide (PubChem CID 59102488) has the molecular formula C29H30F3N3O4S and a molecular weight of 573.64 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(3,3,3-trifluoropropyl)-4-[(2,3,6-trimethyl-4-pyridinyl)oxymethyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(3,3,3-trifluoropropyl)-4-[(2,3,6-trimethyl-4-pyridinyl)oxymethyl]phenyl]benzenesulfonamide
PubChem CID59102488
Molecular FormulaC29H30F3N3O4S
Molecular Weight573.64 g/mol
Exact Mass573.19
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(3,3,3-trifluoropropyl)-4-[(2,3,6-trimethyl-4-pyridinyl)oxymethyl]phenyl]benzenesulfonamide
SMILESCc1cc(OCc2ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(CCC(F)(F)F)c2)c(C)c(C)n1
InChIInChI=1S/C29H30F3N3O4S/c1-17-14-26(18(2)20(4)33-17)38-16-22-10-11-24(23(15-22)12-13-29(30,31)32)25-8-6-7-9-27(25)40(36,37)35-28-19(3)21(5)34-39-28/h6-11,14-15,35H,12-13,16H2,1-5H3
InChIKeyYAIXADVDLJRQKE-UHFFFAOYSA-N
XLogP7.15
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.64
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(3,3,3-trifluoropropyl)-4-[(2,3,6-trimethyl-4-pyridinyl)oxymethyl]phenyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(3,3,3-trifluoropropyl)-4-[(2,3,6-trimethyl-4-pyridinyl)oxymethyl]phenyl]benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(3,3,3-trifluoropropyl)-4-[(2,3,6-trimethyl-4-pyridinyl)oxymethyl]phenyl]benzenesulfonamide (CID 59102488) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(3,3,3-trifluoropropyl)-4-[(2,3,6-trimethyl-4-pyridinyl)oxymethyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(3,3,3-trifluoropropyl)-4-[(2,3,6-trimethyl-4-pyridinyl)oxymethyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(3,3,3-trifluoropropyl)-4-[(2,3,6-trimethyl-4-pyridinyl)oxymethyl]phenyl]benzenesulfonamide is Cc1cc(OCc2ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(CCC(F)(F)F)c2)c(C)c(C)n1.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(3,3,3-trifluoropropyl)-4-[(2,3,6-trimethyl-4-pyridinyl)oxymethyl]phenyl]benzenesulfonamide?
The InChIKey is YAIXADVDLJRQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O4S/c1-17-14-26(18(2)20(4)33-17)38-16-22-10-11-24(23(15-22)12-13-29(30,31)32)25-8-6-7-9-27(25)40(36,37)35-28-19(3)21(5)34-39-28/h6-11,14-15,35H,12-13,16H2,1-5H3.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(3,3,3-trifluoropropyl)-4-[(2,3,6-trimethyl-4-pyridinyl)oxymethyl]phenyl]benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(3,3,3-trifluoropropyl)-4-[(2,3,6-trimethyl-4-pyridinyl)oxymethyl]phenyl]benzenesulfonamide has a molecular weight of 573.64 g/mol, XLogP of 7.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(3,3,3-trifluoropropyl)-4-[(2,3,6-trimethyl-4-pyridinyl)oxymethyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 59102488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).