3-(azepan-1-ylsulfonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-chlorobenzamide

C22H24ClN3O3S2 — CID 46823827

IUPAC3-(azepan-1-ylsulfonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-chlorobenzamide
SMILESO=C(NCCc1nc2ccccc2s1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H24ClN3O3S2/c23-17-10-9-16(15-20(17)31(28,29)26-13-5-1-2-6-14-26)22(27)24-12-11-21-25-18-7-3-4-8-19(18)30-21/h3-4,7-10,15H,1-2,5-6,11-14H2,(H,24,27)
InChIKeyJTMPIZDPLIKVTG-UHFFFAOYSA-N
MW478.04 g/mol
LogP4.49
Rot. Bonds6

About 3-(azepan-1-ylsulfonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-chlorobenzamide

3-(azepan-1-ylsulfonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-chlorobenzamide (PubChem CID 46823827) has the molecular formula C22H24ClN3O3S2 and a molecular weight of 478.04 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-chlorobenzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-chlorobenzamide
PubChem CID46823827
Molecular FormulaC22H24ClN3O3S2
Molecular Weight478.04 g/mol
Exact Mass477.09
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-chlorobenzamide
SMILESO=C(NCCc1nc2ccccc2s1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C22H24ClN3O3S2/c23-17-10-9-16(15-20(17)31(28,29)26-13-5-1-2-6-14-26)22(27)24-12-11-21-25-18-7-3-4-8-19(18)30-21/h3-4,7-10,15H,1-2,5-6,11-14H2,(H,24,27)
InChIKeyJTMPIZDPLIKVTG-UHFFFAOYSA-N
XLogP4.49
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.04
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(azepan-1-ylsulfonyl)-4-chloro-N-[2-(2-fluorophenyl)ethyl]benzamide
CID 30873246
N-[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl]-3,4-dichlorobenzamide
CID 78830046
4-chloro-N-[2-(4-chlorophenyl)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 92532196
4-chloro-N-(2-piperidin-1-ylethyl)-3-piperidin-1-ylsulfonylbenzamide
CID 55723998
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-ethoxy-4-(2-oxo-2-piperidin-1-ylethoxy)benzamide
CID 46823944
1,3-benzothiazol-2-ylmethyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2568292
4-chloro-N-[(2S)-2-hydroxy-2-phenylethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 7378013
4-chloro-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 16568145
N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-tert-butylbenzamide
CID 46823819
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 51207889
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-chloro-5-methylsulfonylbenzamide
CID 78810749
4-chloro-N-[2-(2-methoxyphenoxy)ethyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55343714

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-chlorobenzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-chlorobenzamide (CID 46823827) is 3-(azepan-1-ylsulfonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-chlorobenzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-chlorobenzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-chlorobenzamide is O=C(NCCc1nc2ccccc2s1)c1ccc(Cl)c(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-chlorobenzamide?
The InChIKey is JTMPIZDPLIKVTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S2/c23-17-10-9-16(15-20(17)31(28,29)26-13-5-1-2-6-14-26)22(27)24-12-11-21-25-18-7-3-4-8-19(18)30-21/h3-4,7-10,15H,1-2,5-6,11-14H2,(H,24,27).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-chlorobenzamide?
3-(azepan-1-ylsulfonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-chlorobenzamide has a molecular weight of 478.04 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-chlorobenzamide is sourced from PubChem (CID 46823827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).