N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

C25H31ClN4O4S2 — CID 43994903

IUPACN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCOc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCCC4C)cc3)nc12
InChIInChI=1S/C25H31ClN4O4S2/c1-17-7-5-6-14-30(17)36(32,33)19-10-8-18(9-11-19)24(31)29(16-15-28(2)3)25-27-22-21(34-4)13-12-20(26)23(22)35-25/h8-13,17H,5-7,14-16H2,1-4H3
InChIKeyFUFQEYQSBGAMSR-UHFFFAOYSA-N
MW551.13 g/mol
LogP4.73
Rot. Bonds8

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 43994903) has the molecular formula C25H31ClN4O4S2 and a molecular weight of 551.13 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID43994903
Molecular FormulaC25H31ClN4O4S2
Molecular Weight551.13 g/mol
Exact Mass550.15
IUPAC NameN-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCOc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCCC4C)cc3)nc12
InChIInChI=1S/C25H31ClN4O4S2/c1-17-7-5-6-14-30(17)36(32,33)19-10-8-18(9-11-19)24(31)29(16-15-28(2)3)25-27-22-21(34-4)13-12-20(26)23(22)35-25/h8-13,17H,5-7,14-16H2,1-4H3
InChIKeyFUFQEYQSBGAMSR-UHFFFAOYSA-N
XLogP4.73
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.13
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide;hydrochloride
CID 44938587
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44938617
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 43964334
N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide;hydrochloride
CID 44924530
N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
CID 43964115
N-[3-(dimethylamino)propyl]-4-(2-ethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44931333
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylbenzamide
CID 7590391
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(2-methylpiperidin-1-yl)sulfonyl-N-(pyridin-2-ylmethyl)benzamide
CID 43988196
4-bromo-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]benzamide
CID 41075996
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 43994932
ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-[3-(dimethylamino)propyl]carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate;hydrochloride
CID 44938909
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-4-[cyclohexyl(ethyl)sulfamoyl]-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
CID 44932364

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (CID 43994903) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is COc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3ccc(S(=O)(=O)N4CCCCC4C)cc3)nc12.
What is the InChIKey of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is FUFQEYQSBGAMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O4S2/c1-17-7-5-6-14-30(17)36(32,33)19-10-8-18(9-11-19)24(31)29(16-15-28(2)3)25-27-22-21(34-4)13-12-20(26)23(22)35-25/h8-13,17H,5-7,14-16H2,1-4H3.
What are the key properties of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 551.13 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 43994903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).