4-[[4-[(4-tert-butylphenoxy)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C23H24N4O3S3 — CID 87145961

IUPAC4-[[4-[(4-tert-butylphenoxy)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(OCc2csc(Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2)cc1
InChIInChI=1S/C23H24N4O3S3/c1-23(2,3)16-4-8-19(9-5-16)30-14-18-15-32-22(26-18)25-17-6-10-20(11-7-17)33(28,29)27-21-24-12-13-31-21/h4-13,15H,14H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyHORHEVRHECCDTC-UHFFFAOYSA-N
MW500.67 g/mol
LogP6.02
Rot. Bonds8

About 4-[[4-[(4-tert-butylphenoxy)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[[4-[(4-tert-butylphenoxy)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 87145961) has the molecular formula C23H24N4O3S3 and a molecular weight of 500.67 g/mol. Its IUPAC name is 4-[[4-[(4-tert-butylphenoxy)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[(4-tert-butylphenoxy)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID87145961
Molecular FormulaC23H24N4O3S3
Molecular Weight500.67 g/mol
Exact Mass500.10
IUPAC Name4-[[4-[(4-tert-butylphenoxy)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESCC(C)(C)c1ccc(OCc2csc(Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2)cc1
InChIInChI=1S/C23H24N4O3S3/c1-23(2,3)16-4-8-19(9-5-16)30-14-18-15-32-22(26-18)25-17-6-10-20(11-7-17)33(28,29)27-21-24-12-13-31-21/h4-13,15H,14H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyHORHEVRHECCDTC-UHFFFAOYSA-N
XLogP6.02
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-tert-butylphenoxy)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[4-[(4-tert-butylphenoxy)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 87145961) is 4-[[4-[(4-tert-butylphenoxy)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-[(4-tert-butylphenoxy)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[4-[(4-tert-butylphenoxy)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is CC(C)(C)c1ccc(OCc2csc(Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2)cc1.
What is the InChIKey of 4-[[4-[(4-tert-butylphenoxy)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is HORHEVRHECCDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S3/c1-23(2,3)16-4-8-19(9-5-16)30-14-18-15-32-22(26-18)25-17-6-10-20(11-7-17)33(28,29)27-21-24-12-13-31-21/h4-13,15H,14H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of 4-[[4-[(4-tert-butylphenoxy)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[[4-[(4-tert-butylphenoxy)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 500.67 g/mol, XLogP of 6.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-tert-butylphenoxy)methyl]-1,3-thiazol-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 87145961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).