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

C20H19ClFN3O3S2 — CID 16548125

IUPAC3-(azepan-1-ylsulfonyl)-4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H19ClFN3O3S2/c21-15-7-5-13(11-18(15)30(27,28)25-9-3-1-2-4-10-25)19(26)24-20-23-16-8-6-14(22)12-17(16)29-20/h5-8,11-12H,1-4,9-10H2,(H,23,24,26)
InChIKeyCVKDCXWMQDFCLH-UHFFFAOYSA-N
MW467.98 g/mol
LogP4.91
Rot. Bonds4

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

3-(azepan-1-ylsulfonyl)-4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 16548125) has the molecular formula C20H19ClFN3O3S2 and a molecular weight of 467.98 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
PubChem CID16548125
Molecular FormulaC20H19ClFN3O3S2
Molecular Weight467.98 g/mol
Exact Mass467.05
IUPAC Name3-(azepan-1-ylsulfonyl)-4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C20H19ClFN3O3S2/c21-15-7-5-13(11-18(15)30(27,28)25-9-3-1-2-4-10-25)19(26)24-20-23-16-8-6-14(22)12-17(16)29-20/h5-8,11-12H,1-4,9-10H2,(H,23,24,26)
InChIKeyCVKDCXWMQDFCLH-UHFFFAOYSA-N
XLogP4.91
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2596981
4-chloro-N-(2-chloro-4-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26693077
4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 2334654
N-(6-fluoro-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)sulfonylbenzamide
CID 2483488
4-chloro-N-(4-fluorophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2704875
4-chloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 26210272
N-benzo[e][1,3]benzothiazol-2-yl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2089918
3-(azepan-1-ylsulfonyl)-N-(2-bromo-4-fluorophenyl)-4-chlorobenzamide
CID 55796442
4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 2701476
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
N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 4172951

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide (CID 16548125) is 3-(azepan-1-ylsulfonyl)-4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide is O=C(Nc1nc2ccc(F)cc2s1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is CVKDCXWMQDFCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFN3O3S2/c21-15-7-5-13(11-18(15)30(27,28)25-9-3-1-2-4-10-25)19(26)24-20-23-16-8-6-14(22)12-17(16)29-20/h5-8,11-12H,1-4,9-10H2,(H,23,24,26).
What are the key properties of 3-(azepan-1-ylsulfonyl)-4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?
3-(azepan-1-ylsulfonyl)-4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 467.98 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 16548125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).