N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride

C24H30Cl2N4O3S2 — CID 44932419

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
SMILESCc1cc(Cl)cc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12.Cl
InChIInChI=1S/C24H29ClN4O3S2.ClH/c1-17-15-19(25)16-21-22(17)26-24(33-21)29(14-6-11-27(2)3)23(30)18-7-9-20(10-8-18)34(31,32)28-12-4-5-13-28;/h7-10,15-16H,4-6,11-14H2,1-3H3;1H
InChIKeyBEZOAKHASNVBQJ-UHFFFAOYSA-N
MW557.57 g/mol
LogP5.06
Rot. Bonds8

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride (PubChem CID 44932419) has the molecular formula C24H30Cl2N4O3S2 and a molecular weight of 557.57 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
PubChem CID44932419
Molecular FormulaC24H30Cl2N4O3S2
Molecular Weight557.57 g/mol
Exact Mass556.11
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
SMILESCc1cc(Cl)cc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12.Cl
InChIInChI=1S/C24H29ClN4O3S2.ClH/c1-17-15-19(25)16-21-22(17)26-24(33-21)29(14-6-11-27(2)3)23(30)18-7-9-20(10-8-18)34(31,32)28-12-4-5-13-28;/h7-10,15-16H,4-6,11-14H2,1-3H3;1H
InChIKeyBEZOAKHASNVBQJ-UHFFFAOYSA-N
XLogP5.06
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.57
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 44932418
N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41348295
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-(3-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44932457
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-4-piperidin-1-ylsulfonylbenzamide
CID 43963117
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 43963060
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44929889
N-[2-(dimethylamino)ethyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 41343579
4-(azepan-1-ylsulfonyl)-N-[3-(dimethylamino)propyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44930257
N-[3-(dimethylamino)propyl]-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 24892017
4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44928985
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-cyano-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 44932421
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 44930775

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride (CID 44932419) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride is Cc1cc(Cl)cc2sc(N(CCCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12.Cl.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride?
The InChIKey is BEZOAKHASNVBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O3S2.ClH/c1-17-15-19(25)16-21-22(17)26-24(33-21)29(14-6-11-27(2)3)23(30)18-7-9-20(10-8-18)34(31,32)28-12-4-5-13-28;/h7-10,15-16H,4-6,11-14H2,1-3H3;1H.
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride has a molecular weight of 557.57 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride is sourced from PubChem (CID 44932419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).