4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide

C21H23N3O3S2 — CID 2701476

IUPAC4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
SMILESCc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)sc2c1
InChIInChI=1S/C21H23N3O3S2/c1-15-6-11-18-19(14-15)28-21(22-18)23-20(25)16-7-9-17(10-8-16)29(26,27)24-12-4-2-3-5-13-24/h6-11,14H,2-5,12-13H2,1H3,(H,22,23,25)
InChIKeyBEHVAXTVGLPZOM-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.42
Rot. Bonds4

About 4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide

4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 2701476) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID2701476
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Name4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
SMILESCc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)sc2c1
InChIInChI=1S/C21H23N3O3S2/c1-15-6-11-18-19(14-15)28-21(22-18)23-20(25)16-7-9-17(10-8-16)29(26,27)24-12-4-2-3-5-13-24/h6-11,14H,2-5,12-13H2,1H3,(H,22,23,25)
InChIKeyBEHVAXTVGLPZOM-UHFFFAOYSA-N
XLogP4.42
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3671432
3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 4245592
4-iodo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 4572291
4-(azepan-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4073267
4-(bromomethyl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3345970
4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 2334654
N-[6-(azetidin-1-ylsulfonyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide
CID 146421246
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41235325
4-(2,3-dihydroindol-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 3590382
N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 1265057
4-(1,3-dioxoisoindol-2-yl)-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3464705
N-(7-methyl-4H-indeno[1,2-d][1,3]thiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 162493645

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide (CID 2701476) is 4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is Cc1ccc2nc(NC(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)sc2c1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is BEHVAXTVGLPZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-15-6-11-18-19(14-15)28-21(22-18)23-20(25)16-7-9-17(10-8-16)29(26,27)24-12-4-2-3-5-13-24/h6-11,14H,2-5,12-13H2,1H3,(H,22,23,25).
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide?
4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 429.57 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 2701476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).