N-tert-butyl-5-[2-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3-thiazol-4-yl]thiophene-2-sulfonamide

C24H22F3N3O2S3 — CID 24759872

IUPACN-tert-butyl-5-[2-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3-thiazol-4-yl]thiophene-2-sulfonamide
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2nc(-c3ccc(S(=O)(=O)NC(C)(C)C)s3)cs2)n1
InChIInChI=1S/C24H22F3N3O2S3/c1-14-11-16(15-5-7-17(8-6-15)24(25,26)27)12-18(28-14)22-29-19(13-33-22)20-9-10-21(34-20)35(31,32)30-23(2,3)4/h5-13,30H,1-4H3
InChIKeyVSALYJZHXGFWFN-UHFFFAOYSA-N
MW537.65 g/mol
LogP7.00
Rot. Bonds5

About N-tert-butyl-5-[2-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3-thiazol-4-yl]thiophene-2-sulfonamide

N-tert-butyl-5-[2-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3-thiazol-4-yl]thiophene-2-sulfonamide (PubChem CID 24759872) has the molecular formula C24H22F3N3O2S3 and a molecular weight of 537.65 g/mol. Its IUPAC name is N-tert-butyl-5-[2-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3-thiazol-4-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-5-[2-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3-thiazol-4-yl]thiophene-2-sulfonamide
PubChem CID24759872
Molecular FormulaC24H22F3N3O2S3
Molecular Weight537.65 g/mol
Exact Mass537.08
IUPAC NameN-tert-butyl-5-[2-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3-thiazol-4-yl]thiophene-2-sulfonamide
SMILESCc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2nc(-c3ccc(S(=O)(=O)NC(C)(C)C)s3)cs2)n1
InChIInChI=1S/C24H22F3N3O2S3/c1-14-11-16(15-5-7-17(8-6-15)24(25,26)27)12-18(28-14)22-29-19(13-33-22)20-9-10-21(34-20)35(31,32)30-23(2,3)4/h5-13,30H,1-4H3
InChIKeyVSALYJZHXGFWFN-UHFFFAOYSA-N
XLogP7.00
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.65
LogP ≤ 57.00
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-[2-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3-thiazol-4-yl]thiophene-2-sulfonamide?
The IUPAC name of N-tert-butyl-5-[2-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3-thiazol-4-yl]thiophene-2-sulfonamide (CID 24759872) is N-tert-butyl-5-[2-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3-thiazol-4-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-tert-butyl-5-[2-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3-thiazol-4-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-tert-butyl-5-[2-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3-thiazol-4-yl]thiophene-2-sulfonamide is Cc1cc(-c2ccc(C(F)(F)F)cc2)cc(-c2nc(-c3ccc(S(=O)(=O)NC(C)(C)C)s3)cs2)n1.
What is the InChIKey of N-tert-butyl-5-[2-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3-thiazol-4-yl]thiophene-2-sulfonamide?
The InChIKey is VSALYJZHXGFWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O2S3/c1-14-11-16(15-5-7-17(8-6-15)24(25,26)27)12-18(28-14)22-29-19(13-33-22)20-9-10-21(34-20)35(31,32)30-23(2,3)4/h5-13,30H,1-4H3.
What are the key properties of N-tert-butyl-5-[2-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3-thiazol-4-yl]thiophene-2-sulfonamide?
N-tert-butyl-5-[2-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3-thiazol-4-yl]thiophene-2-sulfonamide has a molecular weight of 537.65 g/mol, XLogP of 7.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-[2-[6-methyl-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,3-thiazol-4-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 24759872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).