N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-fluoro-3-piperidin-1-ylsulfonylbenzamide

C21H21ClFN3O3S2 — CID 16546960

IUPACN-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
SMILESCCN(C(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C21H21ClFN3O3S2/c1-2-26(21-24-17-13-15(22)7-9-18(17)30-21)20(27)14-6-8-16(23)19(12-14)31(28,29)25-10-4-3-5-11-25/h6-9,12-13H,2-5,10-11H2,1H3
InChIKeySNPCWKJADXIFTA-UHFFFAOYSA-N
MW482.00 g/mol
LogP4.93
Rot. Bonds5

About N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-fluoro-3-piperidin-1-ylsulfonylbenzamide

N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-fluoro-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 16546960) has the molecular formula C21H21ClFN3O3S2 and a molecular weight of 482.00 g/mol. Its IUPAC name is N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-fluoro-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
PubChem CID16546960
Molecular FormulaC21H21ClFN3O3S2
Molecular Weight482.00 g/mol
Exact Mass481.07
IUPAC NameN-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
SMILESCCN(C(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)c1nc2cc(Cl)ccc2s1
InChIInChI=1S/C21H21ClFN3O3S2/c1-2-26(21-24-17-13-15(22)7-9-18(17)30-21)20(27)14-6-8-16(23)19(12-14)31(28,29)25-10-4-3-5-11-25/h6-9,12-13H,2-5,10-11H2,1H3
InChIKeySNPCWKJADXIFTA-UHFFFAOYSA-N
XLogP4.93
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.00
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-methylpropyl)-3-piperidin-1-ylsulfonylbenzamide
CID 25469078
N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 16546951
N-(1,3-benzothiazol-2-yl)-4-fluoro-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 37494431
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 43959420
N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1,3-benzothiazole-6-carboxamide
CID 16546955
N-(1,3-benzothiazol-2-yl)-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 34189725
N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-3,4-dimethoxybenzamide
CID 18081188
N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-1,3-dioxo-2-prop-2-enylisoindole-5-carboxamide
CID 16546945
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44929889
N-[(4-ethylphenyl)methyl]-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 34890345
4-(azepan-1-ylsulfonyl)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44922743
N-[1-(4-chlorophenyl)ethyl]-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 46598939

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-fluoro-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-fluoro-3-piperidin-1-ylsulfonylbenzamide (CID 16546960) is N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-fluoro-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-fluoro-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-fluoro-3-piperidin-1-ylsulfonylbenzamide is CCN(C(=O)c1ccc(F)c(S(=O)(=O)N2CCCCC2)c1)c1nc2cc(Cl)ccc2s1.
What is the InChIKey of N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-fluoro-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is SNPCWKJADXIFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O3S2/c1-2-26(21-24-17-13-15(22)7-9-18(17)30-21)20(27)14-6-8-16(23)19(12-14)31(28,29)25-10-4-3-5-11-25/h6-9,12-13H,2-5,10-11H2,1H3.
What are the key properties of N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-fluoro-3-piperidin-1-ylsulfonylbenzamide?
N-(5-chloro-1,3-benzothiazol-2-yl)-N-ethyl-4-fluoro-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 482.00 g/mol, XLogP of 4.93, 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-fluoro-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 16546960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).