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

C22H26N2O3S2 — CID 121121906

IUPAC4-butoxy-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)NCc2sc(-c3ccccc3C)nc2C)cc1
InChIInChI=1S/C22H26N2O3S2/c1-4-5-14-27-18-10-12-19(13-11-18)29(25,26)23-15-21-17(3)24-22(28-21)20-9-7-6-8-16(20)2/h6-13,23H,4-5,14-15H2,1-3H3
InChIKeyKECMZXZKSKPQEL-UHFFFAOYSA-N
MW430.60 g/mol
LogP5.08
Rot. Bonds9

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

4-butoxy-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide (PubChem CID 121121906) has the molecular formula C22H26N2O3S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is 4-butoxy-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-butoxy-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide
PubChem CID121121906
Molecular FormulaC22H26N2O3S2
Molecular Weight430.60 g/mol
Exact Mass430.14
IUPAC Name4-butoxy-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide
SMILESCCCCOc1ccc(S(=O)(=O)NCc2sc(-c3ccccc3C)nc2C)cc1
InChIInChI=1S/C22H26N2O3S2/c1-4-5-14-27-18-10-12-19(13-11-18)29(25,26)23-15-21-17(3)24-22(28-21)20-9-7-6-8-16(20)2/h6-13,23H,4-5,14-15H2,1-3H3
InChIKeyKECMZXZKSKPQEL-UHFFFAOYSA-N
XLogP5.08
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.60
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-4-propylbenzenesulfonamide
CID 121121976
4-bromo-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide
CID 121121916
4-butoxy-N-[(4-methyl-2-pyridin-3-yl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 121122432
N-[4-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methylsulfamoyl]phenyl]butanamide
CID 71795509
2-(4-fluorophenoxy)-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]ethanesulfonamide
CID 121121979
N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-4-methoxybenzenesulfonamide
CID 121123362
3,4-difluoro-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide
CID 121121985
N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 121121901
2-chloro-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide
CID 121121937
4-ethoxy-N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]benzenesulfonamide
CID 121123866
4-butoxy-N-[2-[2-(4-methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]ethyl]benzenesulfonamide
CID 22583786
N-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]-4-phenylbenzenesulfonamide
CID 121121722

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-butoxy-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide (CID 121121906) is 4-butoxy-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-butoxy-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-butoxy-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide is CCCCOc1ccc(S(=O)(=O)NCc2sc(-c3ccccc3C)nc2C)cc1.
What is the InChIKey of 4-butoxy-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide?
The InChIKey is KECMZXZKSKPQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S2/c1-4-5-14-27-18-10-12-19(13-11-18)29(25,26)23-15-21-17(3)24-22(28-21)20-9-7-6-8-16(20)2/h6-13,23H,4-5,14-15H2,1-3H3.
What are the key properties of 4-butoxy-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide?
4-butoxy-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide has a molecular weight of 430.60 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[[4-methyl-2-(2-methylphenyl)-1,3-thiazol-5-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 121121906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).