4-[benzyl(methyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide

C26H27ClN4O3S2 — CID 43958614

IUPAC4-[benzyl(methyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCN(C(=O)c1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C26H27ClN4O3S2/c1-29(2)15-16-31(26-28-23-14-11-21(27)17-24(23)35-26)25(32)20-9-12-22(13-10-20)36(33,34)30(3)18-19-7-5-4-6-8-19/h4-14,17H,15-16,18H2,1-3H3
InChIKeyUCZMYUFDYKISKO-UHFFFAOYSA-N
MW543.11 g/mol
LogP4.98
Rot. Bonds9

About 4-[benzyl(methyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide

4-[benzyl(methyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide (PubChem CID 43958614) has the molecular formula C26H27ClN4O3S2 and a molecular weight of 543.11 g/mol. Its IUPAC name is 4-[benzyl(methyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[benzyl(methyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
PubChem CID43958614
Molecular FormulaC26H27ClN4O3S2
Molecular Weight543.11 g/mol
Exact Mass542.12
IUPAC Name4-[benzyl(methyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
SMILESCN(C)CCN(C(=O)c1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1)c1nc2ccc(Cl)cc2s1
InChIInChI=1S/C26H27ClN4O3S2/c1-29(2)15-16-31(26-28-23-14-11-21(27)17-24(23)35-26)25(32)20-9-12-22(13-10-20)36(33,34)30(3)18-19-7-5-4-6-8-19/h4-14,17H,15-16,18H2,1-3H3
InChIKeyUCZMYUFDYKISKO-UHFFFAOYSA-N
XLogP4.98
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.11
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[benzyl(methyl)sulfamoyl]-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43964083
4-[bis(2-methylpropyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44923262
4-[bis(prop-2-enyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 43958602
N-(1,3-benzothiazol-2-yl)-4-[benzyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44922800
4-[benzyl(methyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
CID 24892421
4-[benzyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43959354
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(dipropylsulfamoyl)benzamide;hydrochloride
CID 44929891
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-phenylacetamide;hydrochloride
CID 16808305
4-[benzyl(methyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43964408
4-[benzyl(ethyl)sulfamoyl]-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 43963078
4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43963438
N-benzyl-N-(6-chloro-1,3-benzothiazol-2-yl)-4-fluorobenzamide
CID 41110353

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide?
The IUPAC name of 4-[benzyl(methyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide (CID 43958614) is 4-[benzyl(methyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide.
What is the SMILES notation for 4-[benzyl(methyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide?
The canonical SMILES for 4-[benzyl(methyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide is CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1)c1nc2ccc(Cl)cc2s1.
What is the InChIKey of 4-[benzyl(methyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide?
The InChIKey is UCZMYUFDYKISKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3S2/c1-29(2)15-16-31(26-28-23-14-11-21(27)17-24(23)35-26)25(32)20-9-12-22(13-10-20)36(33,34)30(3)18-19-7-5-4-6-8-19/h4-14,17H,15-16,18H2,1-3H3.
What are the key properties of 4-[benzyl(methyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide?
4-[benzyl(methyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide has a molecular weight of 543.11 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(methyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide is sourced from PubChem (CID 43958614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).