4-(4-methylphenyl)sulfonyl-N-(3-phenylpropyl)-2-propylsulfonyl-1,3-thiazol-5-amine

C22H26N2O4S3 — CID 20888868

IUPAC4-(4-methylphenyl)sulfonyl-N-(3-phenylpropyl)-2-propylsulfonyl-1,3-thiazol-5-amine
SMILESCCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCCc2ccccc2)s1
InChIInChI=1S/C22H26N2O4S3/c1-3-16-30(25,26)22-24-21(31(27,28)19-13-11-17(2)12-14-19)20(29-22)23-15-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-14,23H,3,7,10,15-16H2,1-2H3
InChIKeyZELPJKXBXPWMSH-UHFFFAOYSA-N
MW478.66 g/mol
LogP4.51
Rot. Bonds10

About 4-(4-methylphenyl)sulfonyl-N-(3-phenylpropyl)-2-propylsulfonyl-1,3-thiazol-5-amine

4-(4-methylphenyl)sulfonyl-N-(3-phenylpropyl)-2-propylsulfonyl-1,3-thiazol-5-amine (PubChem CID 20888868) has the molecular formula C22H26N2O4S3 and a molecular weight of 478.66 g/mol. Its IUPAC name is 4-(4-methylphenyl)sulfonyl-N-(3-phenylpropyl)-2-propylsulfonyl-1,3-thiazol-5-amine.

Molecular Properties

Compound Name4-(4-methylphenyl)sulfonyl-N-(3-phenylpropyl)-2-propylsulfonyl-1,3-thiazol-5-amine
PubChem CID20888868
Molecular FormulaC22H26N2O4S3
Molecular Weight478.66 g/mol
Exact Mass478.11
IUPAC Name4-(4-methylphenyl)sulfonyl-N-(3-phenylpropyl)-2-propylsulfonyl-1,3-thiazol-5-amine
SMILESCCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCCc2ccccc2)s1
InChIInChI=1S/C22H26N2O4S3/c1-3-16-30(25,26)22-24-21(31(27,28)19-13-11-17(2)12-14-19)20(29-22)23-15-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-14,23H,3,7,10,15-16H2,1-2H3
InChIKeyZELPJKXBXPWMSH-UHFFFAOYSA-N
XLogP4.51
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.66
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-ethylsulfonyl-N-(2-methoxyethyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine
CID 20888758
2-(benzenesulfonyl)-4-(4-methylphenyl)sulfonyl-N-(3-morpholin-4-ylpropyl)-1,3-thiazol-5-amine
CID 23607465
N-[2-(cyclohexen-1-yl)ethyl]-2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine
CID 20888766
4-(benzenesulfonyl)-2-propylsulfonyl-1,3-thiazole-5-carbonitrile
CID 19835094
N-[4-(4-chlorophenyl)sulfonyl-2-ethylsulfonyl-1,3-thiazol-5-yl]-N',N'-diethylethane-1,2-diamine
CID 20888811
2-ethylsulfonyl-4-(4-methylphenyl)sulfonyl-N-[(1R,5S)-3,3,5-trimethylcyclohexyl]-1,3-thiazol-5-amine
CID 27656288
2-(benzenesulfonyl)-4-(4-methylphenyl)sulfonyl-N-(oxolan-2-ylmethyl)-1,3-thiazol-5-amine
CID 23607467
(2R,6S)-2,6-dimethyl-4-[4-(4-methylphenyl)sulfonyl-2-propylsulfonyl-1,3-thiazol-5-yl]morpholine
CID 26874247
4-ethylsulfonyl-N-(3-phenylpropyl)aniline
CID 43689628
2-[4-[4-(4-methylphenyl)sulfonyl-2-propylsulfonyl-1,3-thiazol-5-yl]piperazin-1-yl]ethanol
CID 20888842
4-(4-methylphenyl)sulfonyl-2-phenyl-5-propylsulfonyl-1,3-oxazole
CID 167344228
4-(4-chlorophenyl)sulfonyl-2-ethylsulfonyl-N-(thiophen-2-ylmethyl)-1,3-thiazol-5-amine
CID 20888826

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)sulfonyl-N-(3-phenylpropyl)-2-propylsulfonyl-1,3-thiazol-5-amine?
The IUPAC name of 4-(4-methylphenyl)sulfonyl-N-(3-phenylpropyl)-2-propylsulfonyl-1,3-thiazol-5-amine (CID 20888868) is 4-(4-methylphenyl)sulfonyl-N-(3-phenylpropyl)-2-propylsulfonyl-1,3-thiazol-5-amine.
What is the SMILES notation for 4-(4-methylphenyl)sulfonyl-N-(3-phenylpropyl)-2-propylsulfonyl-1,3-thiazol-5-amine?
The canonical SMILES for 4-(4-methylphenyl)sulfonyl-N-(3-phenylpropyl)-2-propylsulfonyl-1,3-thiazol-5-amine is CCCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCCCc2ccccc2)s1.
What is the InChIKey of 4-(4-methylphenyl)sulfonyl-N-(3-phenylpropyl)-2-propylsulfonyl-1,3-thiazol-5-amine?
The InChIKey is ZELPJKXBXPWMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S3/c1-3-16-30(25,26)22-24-21(31(27,28)19-13-11-17(2)12-14-19)20(29-22)23-15-7-10-18-8-5-4-6-9-18/h4-6,8-9,11-14,23H,3,7,10,15-16H2,1-2H3.
What are the key properties of 4-(4-methylphenyl)sulfonyl-N-(3-phenylpropyl)-2-propylsulfonyl-1,3-thiazol-5-amine?
4-(4-methylphenyl)sulfonyl-N-(3-phenylpropyl)-2-propylsulfonyl-1,3-thiazol-5-amine has a molecular weight of 478.66 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)sulfonyl-N-(3-phenylpropyl)-2-propylsulfonyl-1,3-thiazol-5-amine is sourced from PubChem (CID 20888868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).