N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide chloride

C26H34ClN4O4S2- — CID 53352792

IUPACN-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide chloride
SMILESCCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12.[Cl-]
InChIInChI=1S/C26H34N4O4S2.ClH/c1-4-28(5-2)18-19-30(26-27-24-22(34-6-3)10-9-11-23(24)35-26)25(31)20-12-14-21(15-13-20)36(32,33)29-16-7-8-17-29;/h9-15H,4-8,16-19H2,1-3H3;1H/p-1
InChIKeySXBHVCNNWGVMBZ-UHFFFAOYSA-M
MW566.17 g/mol
LogP1.47
Rot. Bonds11

About N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide chloride

N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide chloride (PubChem CID 53352792) has the molecular formula C26H34ClN4O4S2- and a molecular weight of 566.17 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide chloride.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide chloride
PubChem CID53352792
Molecular FormulaC26H34ClN4O4S2-
Molecular Weight566.17 g/mol
Exact Mass565.17
IUPAC NameN-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide chloride
SMILESCCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12.[Cl-]
InChIInChI=1S/C26H34N4O4S2.ClH/c1-4-28(5-2)18-19-30(26-27-24-22(34-6-3)10-9-11-23(24)35-26)25(31)20-12-14-21(15-13-20)36(32,33)29-16-7-8-17-29;/h9-15H,4-8,16-19H2,1-3H3;1H/p-1
InChIKeySXBHVCNNWGVMBZ-UHFFFAOYSA-M
XLogP1.47
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.17
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43959758
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 43959777
4-(azepan-1-ylsulfonyl)-N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 44926240
4-(azepan-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
CID 43987748
N-(4-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)-4-piperidin-1-ylsulfonylbenzamide
CID 43998600
N-[2-(diethylamino)ethyl]-4-(2,3-dihydroindol-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43959782
N-[2-(diethylamino)ethyl]-4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44926021
ethyl 4-[4-[2-(dimethylamino)ethyl-(4-ethoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 24892655
N-[2-(diethylamino)ethyl]-4-(dipropylsulfamoyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43959736
N-[2-(dimethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 43958773
4-acetyl-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 41345519
4-[cyclohexyl(methyl)sulfamoyl]-N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 43959774

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide chloride?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide chloride (CID 53352792) is N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide chloride.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide chloride?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide chloride is CCOc1cccc2sc(N(CCN(CC)CC)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12.[Cl-].
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide chloride?
The InChIKey is SXBHVCNNWGVMBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H34N4O4S2.ClH/c1-4-28(5-2)18-19-30(26-27-24-22(34-6-3)10-9-11-23(24)35-26)25(31)20-12-14-21(15-13-20)36(32,33)29-16-7-8-17-29;/h9-15H,4-8,16-19H2,1-3H3;1H/p-1.
What are the key properties of N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide chloride?
N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide chloride has a molecular weight of 566.17 g/mol, XLogP of 1.47, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide chloride is sourced from PubChem (CID 53352792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).