3-ethyl-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

C19H23N3O6S3 — CID 100725199

IUPAC3-ethyl-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCCn1c(=O)sc2cc(S(=O)(=O)Nc3cc(S(=O)(=O)NC(C)C)ccc3OC)ccc21
InChIInChI=1S/C19H23N3O6S3/c1-5-22-16-8-6-14(11-18(16)29-19(22)23)31(26,27)21-15-10-13(7-9-17(15)28-4)30(24,25)20-12(2)3/h6-12,20-21H,5H2,1-4H3
InChIKeyGGRGNFSDVFJARG-UHFFFAOYSA-N
MW485.61 g/mol
LogP2.58
Rot. Bonds8

About 3-ethyl-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide

3-ethyl-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100725199) has the molecular formula C19H23N3O6S3 and a molecular weight of 485.61 g/mol. Its IUPAC name is 3-ethyl-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name3-ethyl-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
PubChem CID100725199
Molecular FormulaC19H23N3O6S3
Molecular Weight485.61 g/mol
Exact Mass485.07
IUPAC Name3-ethyl-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
SMILESCCn1c(=O)sc2cc(S(=O)(=O)Nc3cc(S(=O)(=O)NC(C)C)ccc3OC)ccc21
InChIInChI=1S/C19H23N3O6S3/c1-5-22-16-8-6-14(11-18(16)29-19(22)23)31(26,27)21-15-10-13(7-9-17(15)28-4)30(24,25)20-12(2)3/h6-12,20-21H,5H2,1-4H3
InChIKeyGGRGNFSDVFJARG-UHFFFAOYSA-N
XLogP2.58
TPSA123.57 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-iodo-4-methoxybenzenesulfonamide
CID 100540988
3-ethyl-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100725688
2-oxo-N-(2-propan-2-ylphenyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100735989
2-oxo-N-(2-propan-2-yloxyphenyl)-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100738641
3-(2,5-dioxopyrrolidin-1-yl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methoxybenzenesulfonamide
CID 100548267
3-ethyl-N-[(1S)-1-(4-ethylphenyl)ethyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100727583
3-ethyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100726152
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3,4-dimethylbenzenesulfonamide
CID 50744059
N-(2-methoxy-5-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53081148
2-[(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)sulfonylamino]-N-(2-methoxyethyl)benzamide
CID 100724442
3-ethyl-N-[(1S)-1-(4-methylsulfonylphenyl)propyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100726608
N-(5-chloro-2-methoxyphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53081139

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 3-ethyl-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100725199) is 3-ethyl-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 3-ethyl-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 3-ethyl-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is CCn1c(=O)sc2cc(S(=O)(=O)Nc3cc(S(=O)(=O)NC(C)C)ccc3OC)ccc21.
What is the InChIKey of 3-ethyl-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
The InChIKey is GGRGNFSDVFJARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O6S3/c1-5-22-16-8-6-14(11-18(16)29-19(22)23)31(26,27)21-15-10-13(7-9-17(15)28-4)30(24,25)20-12(2)3/h6-12,20-21H,5H2,1-4H3.
What are the key properties of 3-ethyl-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide?
3-ethyl-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 485.61 g/mol, XLogP of 2.58, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[2-methoxy-5-(propan-2-ylsulfamoyl)phenyl]-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100725199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).