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

C21H24N2O5S3 — CID 23607460

IUPAC2-(benzenesulfonyl)-N-(3-ethoxypropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine
SMILESCCOCCCNc1sc(S(=O)(=O)c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H24N2O5S3/c1-3-28-15-7-14-22-19-20(30(24,25)18-12-10-16(2)11-13-18)23-21(29-19)31(26,27)17-8-5-4-6-9-17/h4-6,8-13,22H,3,7,14-15H2,1-2H3
InChIKeyDLUPAUGGQKVDIV-UHFFFAOYSA-N
MW480.63 g/mol
LogP3.96
Rot. Bonds10

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

2-(benzenesulfonyl)-N-(3-ethoxypropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine (PubChem CID 23607460) has the molecular formula C21H24N2O5S3 and a molecular weight of 480.63 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-N-(3-ethoxypropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine.

Molecular Properties

Compound Name2-(benzenesulfonyl)-N-(3-ethoxypropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine
PubChem CID23607460
Molecular FormulaC21H24N2O5S3
Molecular Weight480.63 g/mol
Exact Mass480.08
IUPAC Name2-(benzenesulfonyl)-N-(3-ethoxypropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine
SMILESCCOCCCNc1sc(S(=O)(=O)c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H24N2O5S3/c1-3-28-15-7-14-22-19-20(30(24,25)18-12-10-16(2)11-13-18)23-21(29-19)31(26,27)17-8-5-4-6-9-17/h4-6,8-13,22H,3,7,14-15H2,1-2H3
InChIKeyDLUPAUGGQKVDIV-UHFFFAOYSA-N
XLogP3.96
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 53.96
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-ethoxypropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine?
The IUPAC name of 2-(benzenesulfonyl)-N-(3-ethoxypropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine (CID 23607460) is 2-(benzenesulfonyl)-N-(3-ethoxypropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine.
What is the SMILES notation for 2-(benzenesulfonyl)-N-(3-ethoxypropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine?
The canonical SMILES for 2-(benzenesulfonyl)-N-(3-ethoxypropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine is CCOCCCNc1sc(S(=O)(=O)c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-(benzenesulfonyl)-N-(3-ethoxypropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine?
The InChIKey is DLUPAUGGQKVDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S3/c1-3-28-15-7-14-22-19-20(30(24,25)18-12-10-16(2)11-13-18)23-21(29-19)31(26,27)17-8-5-4-6-9-17/h4-6,8-13,22H,3,7,14-15H2,1-2H3.
What are the key properties of 2-(benzenesulfonyl)-N-(3-ethoxypropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine?
2-(benzenesulfonyl)-N-(3-ethoxypropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine has a molecular weight of 480.63 g/mol, XLogP of 3.96, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-N-(3-ethoxypropyl)-4-(4-methylphenyl)sulfonyl-1,3-thiazol-5-amine is sourced from PubChem (CID 23607460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).