N-[3-(dimethylamino)propyl]-4-[ethyl(phenyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C27H30ClFN4O3S2 — CID 44930465

IUPACN-[3-(dimethylamino)propyl]-4-[ethyl(phenyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(F)cccc3s2)cc1.Cl
InChIInChI=1S/C27H29FN4O3S2.ClH/c1-4-32(21-10-6-5-7-11-21)37(34,35)22-16-14-20(15-17-22)26(33)31(19-9-18-30(2)3)27-29-25-23(28)12-8-13-24(25)36-27;/h5-8,10-17H,4,9,18-19H2,1-3H3;1H
InChIKeyQRERGWSGVJLOER-UHFFFAOYSA-N
MW577.15 g/mol
LogP5.67
Rot. Bonds10

About N-[3-(dimethylamino)propyl]-4-[ethyl(phenyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride

N-[3-(dimethylamino)propyl]-4-[ethyl(phenyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44930465) has the molecular formula C27H30ClFN4O3S2 and a molecular weight of 577.15 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-[ethyl(phenyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-[ethyl(phenyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
PubChem CID44930465
Molecular FormulaC27H30ClFN4O3S2
Molecular Weight577.15 g/mol
Exact Mass576.14
IUPAC NameN-[3-(dimethylamino)propyl]-4-[ethyl(phenyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(F)cccc3s2)cc1.Cl
InChIInChI=1S/C27H29FN4O3S2.ClH/c1-4-32(21-10-6-5-7-11-21)37(34,35)22-16-14-20(15-17-22)26(33)31(19-9-18-30(2)3)27-29-25-23(28)12-8-13-24(25)36-27;/h5-8,10-17H,4,9,18-19H2,1-3H3;1H
InChIKeyQRERGWSGVJLOER-UHFFFAOYSA-N
XLogP5.67
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.15
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 43963875
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride
CID 44924009
4-[ethyl(phenyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)benzamide
CID 44948958
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride
CID 44924565
N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 43960436
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 43959076
4-(diethylsulfamoyl)-N-[3-(dimethylamino)propyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 41347344
N-[3-(dimethylamino)propyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide chloride
CID 53352830
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]-4-(dimethylsulfamoyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 16808722
N-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)-4-phenylbenzamide
CID 43958787
4-[benzyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44930301

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-[ethyl(phenyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-[ethyl(phenyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44930465) is N-[3-(dimethylamino)propyl]-4-[ethyl(phenyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-[ethyl(phenyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-[ethyl(phenyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCCN(C)C)c2nc3c(F)cccc3s2)cc1.Cl.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-[ethyl(phenyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
The InChIKey is QRERGWSGVJLOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O3S2.ClH/c1-4-32(21-10-6-5-7-11-21)37(34,35)22-16-14-20(15-17-22)26(33)31(19-9-18-30(2)3)27-29-25-23(28)12-8-13-24(25)36-27;/h5-8,10-17H,4,9,18-19H2,1-3H3;1H.
What are the key properties of N-[3-(dimethylamino)propyl]-4-[ethyl(phenyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride?
N-[3-(dimethylamino)propyl]-4-[ethyl(phenyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 577.15 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-[ethyl(phenyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44930465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).