2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-methoxyethyl)acetamide

C20H23N3O4S2 — CID 20944881

IUPAC2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc2nc(C)sc2c1
InChIInChI=1S/C20H23N3O4S2/c1-15-22-18-9-8-17(12-19(18)28-15)29(25,26)23(13-16-6-4-3-5-7-16)14-20(24)21-10-11-27-2/h3-9,12H,10-11,13-14H2,1-2H3,(H,21,24)
InChIKeyYAWLAYYCUOVRLF-UHFFFAOYSA-N
MW433.56 g/mol
LogP2.56
Rot. Bonds9

About 2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-methoxyethyl)acetamide

2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-methoxyethyl)acetamide (PubChem CID 20944881) has the molecular formula C20H23N3O4S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-methoxyethyl)acetamide
PubChem CID20944881
Molecular FormulaC20H23N3O4S2
Molecular Weight433.56 g/mol
Exact Mass433.11
IUPAC Name2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc2nc(C)sc2c1
InChIInChI=1S/C20H23N3O4S2/c1-15-22-18-9-8-17(12-19(18)28-15)29(25,26)23(13-16-6-4-3-5-7-16)14-20(24)21-10-11-27-2/h3-9,12H,10-11,13-14H2,1-2H3,(H,21,24)
InChIKeyYAWLAYYCUOVRLF-UHFFFAOYSA-N
XLogP2.56
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.56
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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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-methoxyethyl)acetamide (CID 20944881) is 2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-methoxyethyl)acetamide is COCCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc2nc(C)sc2c1.
What is the InChIKey of 2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-methoxyethyl)acetamide?
The InChIKey is YAWLAYYCUOVRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S2/c1-15-22-18-9-8-17(12-19(18)28-15)29(25,26)23(13-16-6-4-3-5-7-16)14-20(24)21-10-11-27-2/h3-9,12H,10-11,13-14H2,1-2H3,(H,21,24).
What are the key properties of 2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-methoxyethyl)acetamide?
2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-methoxyethyl)acetamide has a molecular weight of 433.56 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]amino]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 20944881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).