2-(benzenesulfonyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine

C20H22N2O5S3 — CID 23607458

IUPAC2-(benzenesulfonyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine
SMILESCOCCCNc1sc(S(=O)(=O)c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22N2O5S3/c1-15-9-11-17(12-10-15)29(23,24)19-18(21-13-6-14-27-2)28-20(22-19)30(25,26)16-7-4-3-5-8-16/h3-5,7-12,21H,6,13-14H2,1-2H3
InChIKeyUAOSYDFKEHIMGL-UHFFFAOYSA-N
MW466.61 g/mol
LogP3.57
Rot. Bonds9

About 2-(benzenesulfonyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine

2-(benzenesulfonyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine (PubChem CID 23607458) has the molecular formula C20H22N2O5S3 and a molecular weight of 466.61 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine
PubChem CID23607458
Molecular FormulaC20H22N2O5S3
Molecular Weight466.61 g/mol
Exact Mass466.07
IUPAC Name2-(benzenesulfonyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine
SMILESCOCCCNc1sc(S(=O)(=O)c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H22N2O5S3/c1-15-9-11-17(12-10-15)29(23,24)19-18(21-13-6-14-27-2)28-20(22-19)30(25,26)16-7-4-3-5-8-16/h3-5,7-12,21H,6,13-14H2,1-2H3
InChIKeyUAOSYDFKEHIMGL-UHFFFAOYSA-N
XLogP3.57
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine?
The IUPAC name of 2-(benzenesulfonyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine (CID 23607458) is 2-(benzenesulfonyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine.
What is the SMILES notation for 2-(benzenesulfonyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine?
The canonical SMILES for 2-(benzenesulfonyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine is COCCCNc1sc(S(=O)(=O)c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(benzenesulfonyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine?
The InChIKey is UAOSYDFKEHIMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S3/c1-15-9-11-17(12-10-15)29(23,24)19-18(21-13-6-14-27-2)28-20(22-19)30(25,26)16-7-4-3-5-8-16/h3-5,7-12,21H,6,13-14H2,1-2H3.
What are the key properties of 2-(benzenesulfonyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine?
2-(benzenesulfonyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine has a molecular weight of 466.61 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-(3-methoxypropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine is sourced from PubChem (CID 23607458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).