3-(azepan-1-ylsulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylbenzamide

C23H27N3O4S2 — CID 100541294

IUPAC3-(azepan-1-ylsulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylbenzamide
SMILESCCn1c(=O)sc2cc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCCCCC4)c3)ccc21
InChIInChI=1S/C23H27N3O4S2/c1-3-26-19-11-10-18(15-20(19)31-23(26)28)24-22(27)17-9-8-16(2)21(14-17)32(29,30)25-12-6-4-5-7-13-25/h8-11,14-15H,3-7,12-13H2,1-2H3,(H,24,27)
InChIKeySORWYXMQGPQSLA-UHFFFAOYSA-N
MW473.62 g/mol
LogP4.21
Rot. Bonds5

About 3-(azepan-1-ylsulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylbenzamide

3-(azepan-1-ylsulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylbenzamide (PubChem CID 100541294) has the molecular formula C23H27N3O4S2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylbenzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylbenzamide
PubChem CID100541294
Molecular FormulaC23H27N3O4S2
Molecular Weight473.62 g/mol
Exact Mass473.14
IUPAC Name3-(azepan-1-ylsulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylbenzamide
SMILESCCn1c(=O)sc2cc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCCCCC4)c3)ccc21
InChIInChI=1S/C23H27N3O4S2/c1-3-26-19-11-10-18(15-20(19)31-23(26)28)24-22(27)17-9-8-16(2)21(14-17)32(29,30)25-12-6-4-5-7-13-25/h8-11,14-15H,3-7,12-13H2,1-2H3,(H,24,27)
InChIKeySORWYXMQGPQSLA-UHFFFAOYSA-N
XLogP4.21
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.62
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(azepan-1-ylsulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylbenzamide with MolForge

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Related Compounds

4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 100541317
4-methyl-N-(2-oxo-3-propan-2-yl-1,3-benzothiazol-6-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 100553679
4-chloro-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 100529582
N-(3-chloro-4-methylphenyl)-4-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 19059846
4-chloro-3-[(2,5-dimethylphenyl)sulfamoyl]-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)benzamide
CID 100540873
N-(3-iodo-4-methylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 3963878
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 100541964
N-(4-acetylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 3319153
N-(4-carbamoylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 8885356
N-(4-chlorophenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 2666218
4-chloro-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3-(phenylsulfamoyl)benzamide
CID 100540799
N-(3-acetamidophenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 7914517

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylbenzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylbenzamide (CID 100541294) is 3-(azepan-1-ylsulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylbenzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylbenzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylbenzamide is CCn1c(=O)sc2cc(NC(=O)c3ccc(C)c(S(=O)(=O)N4CCCCCC4)c3)ccc21.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylbenzamide?
The InChIKey is SORWYXMQGPQSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S2/c1-3-26-19-11-10-18(15-20(19)31-23(26)28)24-22(27)17-9-8-16(2)21(14-17)32(29,30)25-12-6-4-5-7-13-25/h8-11,14-15H,3-7,12-13H2,1-2H3,(H,24,27).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylbenzamide?
3-(azepan-1-ylsulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylbenzamide has a molecular weight of 473.62 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-4-methylbenzamide is sourced from PubChem (CID 100541294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).