N-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide

C25H30N4O3S2 — CID 41027090

IUPACN-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3ccccc3s2)cc1
InChIInChI=1S/C25H30N4O3S2/c1-5-16-28(17-6-2)34(31,32)21-14-12-20(13-15-21)24(30)29(19-9-18-27(3)4)25-26-22-10-7-8-11-23(22)33-25/h5-8,10-15H,1-2,9,16-19H2,3-4H3
InChIKeyUIRRQDMUZNHRND-UHFFFAOYSA-N
MW498.67 g/mol
LogP4.26
Rot. Bonds12

About N-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide

N-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide (PubChem CID 41027090) has the molecular formula C25H30N4O3S2 and a molecular weight of 498.67 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide
PubChem CID41027090
Molecular FormulaC25H30N4O3S2
Molecular Weight498.67 g/mol
Exact Mass498.18
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3ccccc3s2)cc1
InChIInChI=1S/C25H30N4O3S2/c1-5-16-28(17-6-2)34(31,32)21-14-12-20(13-15-21)24(30)29(19-9-18-27(3)4)25-26-22-10-7-8-11-23(22)33-25/h5-8,10-15H,1-2,9,16-19H2,3-4H3
InChIKeyUIRRQDMUZNHRND-UHFFFAOYSA-N
XLogP4.26
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-methylsulfonylbenzamide
CID 7580125
4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43963854
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 41027125
N-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 43998467
4-[bis(prop-2-enyl)sulfamoyl]-N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 43958602
4-[bis(prop-2-enyl)sulfamoyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44924828
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-piperidin-1-ylsulfonylbenzamide
CID 41027051
4-[bis(prop-2-enyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 43959700
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-(diethylsulfamoyl)benzamide;hydrochloride
CID 44922718
4-[bis(prop-2-enyl)sulfamoyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 43959192
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride
CID 44929553
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 41027105

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide (CID 41027090) is N-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide is C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3ccccc3s2)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide?
The InChIKey is UIRRQDMUZNHRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S2/c1-5-16-28(17-6-2)34(31,32)21-14-12-20(13-15-21)24(30)29(19-9-18-27(3)4)25-26-22-10-7-8-11-23(22)33-25/h5-8,10-15H,1-2,9,16-19H2,3-4H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide?
N-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide has a molecular weight of 498.67 g/mol, XLogP of 4.26, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 41027090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).