4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride

C26H34Cl2N4O3S2 — CID 44926240

IUPAC4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2c(Cl)cccc2s1.Cl
InChIInChI=1S/C26H33ClN4O3S2.ClH/c1-3-29(4-2)18-19-31(26-28-24-22(27)10-9-11-23(24)35-26)25(32)20-12-14-21(15-13-20)36(33,34)30-16-7-5-6-8-17-30;/h9-15H,3-8,16-19H2,1-2H3;1H
InChIKeyMPIGZKUCSIQJGG-UHFFFAOYSA-N
MW585.62 g/mol
LogP5.92
Rot. Bonds9

About 4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride

4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride (PubChem CID 44926240) has the molecular formula C26H34Cl2N4O3S2 and a molecular weight of 585.62 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
PubChem CID44926240
Molecular FormulaC26H34Cl2N4O3S2
Molecular Weight585.62 g/mol
Exact Mass584.14
IUPAC Name4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
SMILESCCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2c(Cl)cccc2s1.Cl
InChIInChI=1S/C26H33ClN4O3S2.ClH/c1-3-29(4-2)18-19-31(26-28-24-22(27)10-9-11-23(24)35-26)25(32)20-12-14-21(15-13-20)36(33,34)30-16-7-5-6-8-17-30;/h9-15H,3-8,16-19H2,1-2H3;1H
InChIKeyMPIGZKUCSIQJGG-UHFFFAOYSA-N
XLogP5.92
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.62
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44926227
4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44922743
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide chloride
CID 53352792
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 43963117
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 43959420
4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934696
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 43959637
N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44946915
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 41343579
4-[butyl(methyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44926296
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 18563799
N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 43959808

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride (CID 44926240) is 4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2c(Cl)cccc2s1.Cl.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride?
The InChIKey is MPIGZKUCSIQJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN4O3S2.ClH/c1-3-29(4-2)18-19-31(26-28-24-22(27)10-9-11-23(24)35-26)25(32)20-12-14-21(15-13-20)36(33,34)30-16-7-5-6-8-17-30;/h9-15H,3-8,16-19H2,1-2H3;1H.
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride?
4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride has a molecular weight of 585.62 g/mol, XLogP of 5.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride is sourced from PubChem (CID 44926240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).