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

C26H28Cl2N4O3S2 — CID 44924009

IUPACN-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(Cl)cccc3s2)cc1.Cl
InChIInChI=1S/C26H27ClN4O3S2.ClH/c1-4-31(20-9-6-5-7-10-20)36(33,34)21-15-13-19(14-16-21)25(32)30(18-17-29(2)3)26-28-24-22(27)11-8-12-23(24)35-26;/h5-16H,4,17-18H2,1-3H3;1H
InChIKeyLEPZYJAELZRAHS-UHFFFAOYSA-N
MW579.58 g/mol
LogP5.80
Rot. Bonds9

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

N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride (PubChem CID 44924009) has the molecular formula C26H28Cl2N4O3S2 and a molecular weight of 579.58 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride
PubChem CID44924009
Molecular FormulaC26H28Cl2N4O3S2
Molecular Weight579.58 g/mol
Exact Mass578.10
IUPAC NameN-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(Cl)cccc3s2)cc1.Cl
InChIInChI=1S/C26H27ClN4O3S2.ClH/c1-4-31(20-9-6-5-7-10-20)36(33,34)21-15-13-19(14-16-21)25(32)30(18-17-29(2)3)26-28-24-22(27)11-8-12-23(24)35-26;/h5-16H,4,17-18H2,1-3H3;1H
InChIKeyLEPZYJAELZRAHS-UHFFFAOYSA-N
XLogP5.80
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.58
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(dimethylamino)propyl]-4-[ethyl(phenyl)sulfamoyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44930465
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride
CID 44924565
N-(4-chloro-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]-N-(3-morpholin-4-ylpropyl)benzamide;hydrochloride
CID 44934761
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 43959076
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide
CID 43963875
4-[benzyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
CID 43963945
4-[butyl(methyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44926296
N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride
CID 44924111
N-[2-(dimethylamino)ethyl]-4-[ethyl(phenyl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44923019
4-[benzyl(ethyl)sulfamoyl]-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide
CID 43959887
4-benzoyl-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44926222
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide
CID 41343947

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride (CID 44924009) is N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride is CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N(CCN(C)C)c2nc3c(Cl)cccc3s2)cc1.Cl.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride?
The InChIKey is LEPZYJAELZRAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3S2.ClH/c1-4-31(20-9-6-5-7-10-20)36(33,34)21-15-13-19(14-16-21)25(32)30(18-17-29(2)3)26-28-24-22(27)11-8-12-23(24)35-26;/h5-16H,4,17-18H2,1-3H3;1H.
What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride?
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride has a molecular weight of 579.58 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[ethyl(phenyl)sulfamoyl]benzamide;hydrochloride is sourced from PubChem (CID 44924009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).