4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide

C19H20N2O4S2 — CID 3591335

IUPAC4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCCCOc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1
InChIInChI=1S/C19H20N2O4S2/c1-3-4-11-25-14-7-5-13(6-8-14)18(22)21-19-20-16-10-9-15(27(2,23)24)12-17(16)26-19/h5-10,12H,3-4,11H2,1-2H3,(H,20,21,22)
InChIKeyDVXVABUBBGZHSN-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.13
Rot. Bonds7

About 4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide

4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 3591335) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID3591335
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Name4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESCCCCOc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1
InChIInChI=1S/C19H20N2O4S2/c1-3-4-11-25-14-7-5-13(6-8-14)18(22)21-19-20-16-10-9-15(27(2,23)24)12-17(16)26-19/h5-10,12H,3-4,11H2,1-2H3,(H,20,21,22)
InChIKeyDVXVABUBBGZHSN-UHFFFAOYSA-N
XLogP4.13
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.13
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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Related Compounds

N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-propoxybenzamide
CID 55765139
ethyl 2-[(4-butoxybenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 4106278
3-ethoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 2971147
N-(6-chloro-1,3-benzothiazol-2-yl)-4-hexoxybenzamide
CID 18854021
4-propoxy-N-[2-[(4-propoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 5104279
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-4-pentoxybenzamide
CID 41047701
4-[(4-methoxyphenyl)sulfonylamino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 121045218
4-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 7565342
4-methyl-N-(6-propoxy-1,3-benzothiazol-2-yl)benzamide
CID 19213723
4-[butyl(methyl)sulfamoyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 4673627
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propylphenoxy)acetamide
CID 1190284
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)decanamide
CID 4674921

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide (CID 3591335) is 4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide is CCCCOc1ccc(C(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1.
What is the InChIKey of 4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is DVXVABUBBGZHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-3-4-11-25-14-7-5-13(6-8-14)18(22)21-19-20-16-10-9-15(27(2,23)24)12-17(16)26-19/h5-10,12H,3-4,11H2,1-2H3,(H,20,21,22).
What are the key properties of 4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 404.51 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 3591335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).