N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

C22H24ClN3O3S2 — CID 16546951

IUPACN-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCCN(C(=O)c1ccc(S(=O)(=O)N2CCCC(C)C2)cc1)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C22H24ClN3O3S2/c1-3-26(22-24-19-13-17(23)8-11-20(19)30-22)21(27)16-6-9-18(10-7-16)31(28,29)25-12-4-5-15(2)14-25/h6-11,13,15H,3-5,12,14H2,1-2H3
InChIKeyHXPRIAYJMHEUFC-UHFFFAOYSA-N
MW478.04 g/mol
LogP5.04
Rot. Bonds5

About N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-(3-methylpiperidin-1-yl)sulfonylbenzamide

N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 16546951) has the molecular formula C22H24ClN3O3S2 and a molecular weight of 478.04 g/mol. Its IUPAC name is N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID16546951
Molecular FormulaC22H24ClN3O3S2
Molecular Weight478.04 g/mol
Exact Mass477.09
IUPAC NameN-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCCN(C(=O)c1ccc(S(=O)(=O)N2CCCC(C)C2)cc1)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C22H24ClN3O3S2/c1-3-26(22-24-19-13-17(23)8-11-20(19)30-22)21(27)16-6-9-18(10-7-16)31(28,29)25-12-4-5-15(2)14-25/h6-11,13,15H,3-5,12,14H2,1-2H3
InChIKeyHXPRIAYJMHEUFC-UHFFFAOYSA-N
XLogP5.04
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.04
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43958608
N-[2-(dimethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44924328
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 43999061
N-[2-(diethylamino)ethyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44925371
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43985919
N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 16546960
N-(1,3-benzothiazol-2-yl)-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 34189725
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44925481
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 43959420
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44932457
N-[2-(diethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43959658
N-(6-bromo-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 43988025

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-(3-methylpiperidin-1-yl)sulfonylbenzamide (CID 16546951) is N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-(3-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is CCN(C(=O)c1ccc(S(=O)(=O)N2CCCC(C)C2)cc1)c1nc2cc(Cl)ccc2s1.
What is the InChIKey of N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is HXPRIAYJMHEUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3S2/c1-3-26(22-24-19-13-17(23)8-11-20(19)30-22)21(27)16-6-9-18(10-7-16)31(28,29)25-12-4-5-15(2)14-25/h6-11,13,15H,3-5,12,14H2,1-2H3.
What are the key properties of N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-(3-methylpiperidin-1-yl)sulfonylbenzamide?
N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-(3-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 478.04 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-(3-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 16546951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).