4-butoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide

C20H23N3O3S2 — CID 121122432

IUPAC4-butoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)NCc2sc(-c3cccnc3)nc2C)cc1
InChIInChI=1S/C20H23N3O3S2/c1-3-4-12-26-17-7-9-18(10-8-17)28(24,25)22-14-19-15(2)23-20(27-19)16-6-5-11-21-13-16/h5-11,13,22H,3-4,12,14H2,1-2H3
InChIKeyOZURRWHVRKIQIY-UHFFFAOYSA-N
MW417.56 g/mol
LogP4.17
Rot. Bonds9

About 4-butoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide

4-butoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide (PubChem CID 121122432) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 4-butoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-butoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
PubChem CID121122432
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Name4-butoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)NCc2sc(-c3cccnc3)nc2C)cc1
InChIInChI=1S/C20H23N3O3S2/c1-3-4-12-26-17-7-9-18(10-8-17)28(24,25)22-14-19-15(2)23-20(27-19)16-6-5-11-21-13-16/h5-11,13,22H,3-4,12,14H2,1-2H3
InChIKeyOZURRWHVRKIQIY-UHFFFAOYSA-N
XLogP4.17
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide
CID 121121906
3,4-dimethyl-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 121122416
3,5-dimethyl-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 121122475
3,4-dichloro-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 121122441
N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]quinoline-8-sulfonamide
CID 121122496
4-butoxy-N-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]benzenesulfonamide
CID 22583786
N-[2-(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)ethyl]benzenesulfonamide
CID 7207713
N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-phenylbenzenesulfonamide
CID 121121722
5-bromo-2-ethoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 121122443
4-ethoxy-N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]benzenesulfonamide
CID 121123866
2-chloro-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]-5-nitrobenzenesulfonamide
CID 121122452
N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]-4-sulfamoylbenzamide
CID 121122034

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-butoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide (CID 121122432) is 4-butoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-butoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-butoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide is CCCCOc1ccc(S(=O)(=O)NCc2sc(-c3cccnc3)nc2C)cc1.
What is the InChIKey of 4-butoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
The InChIKey is OZURRWHVRKIQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-3-4-12-26-17-7-9-18(10-8-17)28(24,25)22-14-19-15(2)23-20(27-19)16-6-5-11-21-13-16/h5-11,13,22H,3-4,12,14H2,1-2H3.
What are the key properties of 4-butoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
4-butoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide has a molecular weight of 417.56 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 121122432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).