N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride

C25H33ClN4O4S2 — CID 44929553

IUPACN-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride
SMILESCN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N(C)CC2CCCO2)cc1)c1nc2ccccc2s1.Cl
InChIInChI=1S/C25H32N4O4S2.ClH/c1-27(2)15-7-16-29(25-26-22-9-4-5-10-23(22)34-25)24(30)19-11-13-21(14-12-19)35(31,32)28(3)18-20-8-6-17-33-20;/h4-5,9-14,20H,6-8,15-18H2,1-3H3;1H
InChIKeyLGYWCBASDKWHGV-UHFFFAOYSA-N
MW553.15 g/mol
LogP4.12
Rot. Bonds10

About N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride

N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride (PubChem CID 44929553) has the molecular formula C25H33ClN4O4S2 and a molecular weight of 553.15 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride
PubChem CID44929553
Molecular FormulaC25H33ClN4O4S2
Molecular Weight553.15 g/mol
Exact Mass552.16
IUPAC NameN-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride
SMILESCN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N(C)CC2CCCO2)cc1)c1nc2ccccc2s1.Cl
InChIInChI=1S/C25H32N4O4S2.ClH/c1-27(2)15-7-16-29(25-26-22-9-4-5-10-23(22)34-25)24(30)19-11-13-21(14-12-19)35(31,32)28(3)18-20-8-6-17-33-20;/h4-5,9-14,20H,6-8,15-18H2,1-3H3;1H
InChIKeyLGYWCBASDKWHGV-UHFFFAOYSA-N
XLogP4.12
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.15
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride
CID 44930471
N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
CID 43964231
N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride
CID 44923418
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride
CID 24892204
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-[methyl-[[(2S)-oxolan-2-yl]methyl]sulfamoyl]benzamide
CID 42428145
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide
CID 43964371
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-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-piperidin-1-ylsulfonylbenzamide
CID 41027051
N-(1,3-benzothiazol-2-yl)-4-[bis(prop-2-enyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide
CID 41027090
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
CID 43987994
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)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride (CID 44929553) is N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride is CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N(C)CC2CCCO2)cc1)c1nc2ccccc2s1.Cl.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride?
The InChIKey is LGYWCBASDKWHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S2.ClH/c1-27(2)15-7-16-29(25-26-22-9-4-5-10-23(22)34-25)24(30)19-11-13-21(14-12-19)35(31,32)28(3)18-20-8-6-17-33-20;/h4-5,9-14,20H,6-8,15-18H2,1-3H3;1H.
What are the key properties of N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride?
N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride has a molecular weight of 553.15 g/mol, XLogP of 4.12, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-[methyl(oxolan-2-ylmethyl)sulfamoyl]benzamide;hydrochloride is sourced from PubChem (CID 44929553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).