2-(benzenesulfonamido)-N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide

C25H26N4O3S2 — CID 18576642

IUPAC2-(benzenesulfonamido)-N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
SMILESCN(C)CCCN(C(=O)c1ccccc1NS(=O)(=O)c1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C25H26N4O3S2/c1-28(2)17-10-18-29(25-26-22-15-8-9-16-23(22)33-25)24(30)20-13-6-7-14-21(20)27-34(31,32)19-11-4-3-5-12-19/h3-9,11-16,27H,10,17-18H2,1-2H3
InChIKeyXBWDFSYRUNEBMD-UHFFFAOYSA-N
MW494.64 g/mol
LogP4.70
Rot. Bonds9

About 2-(benzenesulfonamido)-N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide

2-(benzenesulfonamido)-N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide (PubChem CID 18576642) has the molecular formula C25H26N4O3S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide.

Molecular Properties

Compound Name2-(benzenesulfonamido)-N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
PubChem CID18576642
Molecular FormulaC25H26N4O3S2
Molecular Weight494.64 g/mol
Exact Mass494.14
IUPAC Name2-(benzenesulfonamido)-N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
SMILESCN(C)CCCN(C(=O)c1ccccc1NS(=O)(=O)c1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C25H26N4O3S2/c1-28(2)17-10-18-29(25-26-22-15-8-9-16-23(22)33-25)24(30)20-13-6-7-14-21(20)27-34(31,32)19-11-4-3-5-12-19/h3-9,11-16,27H,10,17-18H2,1-2H3
InChIKeyXBWDFSYRUNEBMD-UHFFFAOYSA-N
XLogP4.70
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.64
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide;hydrochloride
CID 44929489
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfonylbenzamide
CID 7580125
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 41027125
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-1,3-benzothiazole-2-carboxamide
CID 18563988
4-(benzenesulfonamido)-N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 41003908
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-piperidin-1-ylsulfonylbenzamide
CID 41027051
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methylsulfonylbenzamide
CID 41045417
N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
CID 44928830
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-[(4-methylphenyl)sulfonylamino]benzamide;hydrochloride
CID 44938624
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-methylphenyl)sulfonylacetamide
CID 43985934
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-3-phenylpropanamide
CID 7577533
N-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide
CID 41027090

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide?
The IUPAC name of 2-(benzenesulfonamido)-N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide (CID 18576642) is 2-(benzenesulfonamido)-N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide.
What is the SMILES notation for 2-(benzenesulfonamido)-N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide?
The canonical SMILES for 2-(benzenesulfonamido)-N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide is CN(C)CCCN(C(=O)c1ccccc1NS(=O)(=O)c1ccccc1)c1nc2ccccc2s1.
What is the InChIKey of 2-(benzenesulfonamido)-N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide?
The InChIKey is XBWDFSYRUNEBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S2/c1-28(2)17-10-18-29(25-26-22-15-8-9-16-23(22)33-25)24(30)20-13-6-7-14-21(20)27-34(31,32)19-11-4-3-5-12-19/h3-9,11-16,27H,10,17-18H2,1-2H3.
What are the key properties of 2-(benzenesulfonamido)-N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide?
2-(benzenesulfonamido)-N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide has a molecular weight of 494.64 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 18576642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).