N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]acetamide

C19H19BrClN3O3S2 — CID 43962765

IUPACN-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]acetamide
SMILESCN(C)CCN(C(=O)CS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C19H19BrClN3O3S2/c1-23(2)9-10-24(19-22-16-8-3-13(20)11-17(16)28-19)18(25)12-29(26,27)15-6-4-14(21)5-7-15/h3-8,11H,9-10,12H2,1-2H3
InChIKeyIKMPKTQQHRFHMT-UHFFFAOYSA-N
MW516.87 g/mol
LogP4.08
Rot. Bonds7

About N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]acetamide

N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 43962765) has the molecular formula C19H19BrClN3O3S2 and a molecular weight of 516.87 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]acetamide.

Molecular Properties

Compound NameN-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]acetamide
PubChem CID43962765
Molecular FormulaC19H19BrClN3O3S2
Molecular Weight516.87 g/mol
Exact Mass514.97
IUPAC NameN-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]acetamide
SMILESCN(C)CCN(C(=O)CS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Br)cc2s1
InChIInChI=1S/C19H19BrClN3O3S2/c1-23(2)9-10-24(19-22-16-8-3-13(20)11-17(16)28-19)18(25)12-29(26,27)15-6-4-14(21)5-7-15/h3-8,11H,9-10,12H2,1-2H3
InChIKeyIKMPKTQQHRFHMT-UHFFFAOYSA-N
XLogP4.08
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.87
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfonyl-N-[3-(dimethylamino)propyl]acetamide
CID 16823017
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfonylacetamide
CID 41045269
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]propanamide
CID 41045219
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-fluorophenyl)sulfonylacetamide
CID 41045263
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-methylphenyl)sulfonylacetamide;hydrochloride
CID 44928013
2-(4-chlorophenyl)sulfonyl-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 41045480
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-methoxyphenyl)sulfonylacetamide
CID 41321105
4-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)butanamide
CID 41274270
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenoxy)-N-[3-(dimethylamino)propyl]acetamide;hydrochloride
CID 44929993
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(5-chlorothiophen-2-yl)-N-[2-(dimethylamino)ethyl]acetamide;hydrochloride
CID 44919475
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 41343489
N-(6-bromo-1,3-benzothiazol-2-yl)-3-chloro-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923323

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]acetamide?
The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]acetamide (CID 43962765) is N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]acetamide.
What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]acetamide?
The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]acetamide is CN(C)CCN(C(=O)CS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(Br)cc2s1.
What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]acetamide?
The InChIKey is IKMPKTQQHRFHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrClN3O3S2/c1-23(2)9-10-24(19-22-16-8-3-13(20)11-17(16)28-19)18(25)12-29(26,27)15-6-4-14(21)5-7-15/h3-8,11H,9-10,12H2,1-2H3.
What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]acetamide?
N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 516.87 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-1,3-benzothiazol-2-yl)-2-(4-chlorophenyl)sulfonyl-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 43962765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).