N-[2-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-phenoxybenzenesulfonamide

C26H26N2O5S2 — CID 22583807

IUPACN-[2-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-phenoxybenzenesulfonamide
SMILESCOc1ccc(-c2nc(C)c(CCNS(=O)(=O)c3ccc(Oc4ccccc4)cc3)s2)cc1OC
InChIInChI=1S/C26H26N2O5S2/c1-18-25(34-26(28-18)19-9-14-23(31-2)24(17-19)32-3)15-16-27-35(29,30)22-12-10-21(11-13-22)33-20-7-5-4-6-8-20/h4-14,17,27H,15-16H2,1-3H3
InChIKeyNHSHFAGSGYBGQP-UHFFFAOYSA-N
MW510.64 g/mol
LogP5.45
Rot. Bonds10

About N-[2-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-phenoxybenzenesulfonamide

N-[2-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-phenoxybenzenesulfonamide (PubChem CID 22583807) has the molecular formula C26H26N2O5S2 and a molecular weight of 510.64 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-phenoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-phenoxybenzenesulfonamide
PubChem CID22583807
Molecular FormulaC26H26N2O5S2
Molecular Weight510.64 g/mol
Exact Mass510.13
IUPAC NameN-[2-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-phenoxybenzenesulfonamide
SMILESCOc1ccc(-c2nc(C)c(CCNS(=O)(=O)c3ccc(Oc4ccccc4)cc3)s2)cc1OC
InChIInChI=1S/C26H26N2O5S2/c1-18-25(34-26(28-18)19-9-14-23(31-2)24(17-19)32-3)15-16-27-35(29,30)22-12-10-21(11-13-22)33-20-7-5-4-6-8-20/h4-14,17,27H,15-16H2,1-3H3
InChIKeyNHSHFAGSGYBGQP-UHFFFAOYSA-N
XLogP5.45
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.64
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-chloro-N-[2-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]benzenesulfonamide
CID 22583799
N-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-phenylbenzenesulfonamide
CID 18563013
N-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3,4-dimethylbenzenesulfonamide
CID 7202350
3,4-dimethoxy-N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 121121697
4-butoxy-N-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]benzenesulfonamide
CID 22583786
N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 18563024
N-[2-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]benzenesulfonamide
CID 7503062
N-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethyl]benzenesulfonamide
CID 7207713
4-fluoro-N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]benzenesulfonamide
CID 7518293
5-fluoro-N-[2-[2-(3-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-2-methoxybenzenesulfonamide
CID 44826619
N-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-ethylbenzenesulfonamide
CID 20965733
N-[3-(2-methoxyphenyl)propyl]-4-phenoxybenzenesulfonamide
CID 28567796

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-phenoxybenzenesulfonamide?
The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-phenoxybenzenesulfonamide (CID 22583807) is N-[2-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-phenoxybenzenesulfonamide.
What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-phenoxybenzenesulfonamide?
The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-phenoxybenzenesulfonamide is COc1ccc(-c2nc(C)c(CCNS(=O)(=O)c3ccc(Oc4ccccc4)cc3)s2)cc1OC.
What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-phenoxybenzenesulfonamide?
The InChIKey is NHSHFAGSGYBGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S2/c1-18-25(34-26(28-18)19-9-14-23(31-2)24(17-19)32-3)15-16-27-35(29,30)22-12-10-21(11-13-22)33-20-7-5-4-6-8-20/h4-14,17,27H,15-16H2,1-3H3.
What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-phenoxybenzenesulfonamide?
N-[2-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-phenoxybenzenesulfonamide has a molecular weight of 510.64 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]-4-phenoxybenzenesulfonamide is sourced from PubChem (CID 22583807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).