N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide

C21H22ClN3O3S2 — CID 4571630

IUPACN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCc1ccc(Cl)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nc12
InChIInChI=1S/C21H22ClN3O3S2/c1-13-9-11-25(12-10-13)30(27,28)16-6-4-15(5-7-16)20(26)24-21-23-18-14(2)3-8-17(22)19(18)29-21/h3-8,13H,9-12H2,1-2H3,(H,23,24,26)
InChIKeyQAABSSBAMILVEQ-UHFFFAOYSA-N
MW464.01 g/mol
LogP4.93
Rot. Bonds4

About N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 4571630) has the molecular formula C21H22ClN3O3S2 and a molecular weight of 464.01 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
PubChem CID4571630
Molecular FormulaC21H22ClN3O3S2
Molecular Weight464.01 g/mol
Exact Mass463.08
IUPAC NameN-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
SMILESCc1ccc(Cl)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nc12
InChIInChI=1S/C21H22ClN3O3S2/c1-13-9-11-25(12-10-13)30(27,28)16-6-4-15(5-7-16)20(26)24-21-23-18-14(2)3-8-17(22)19(18)29-21/h3-8,13H,9-12H2,1-2H3,(H,23,24,26)
InChIKeyQAABSSBAMILVEQ-UHFFFAOYSA-N
XLogP4.93
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-propan-2-ylsulfonylbenzamide
CID 41148747
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzamide
CID 41066616
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 3329820
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16862951
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16831778
N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 3277100
N-(4-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2640846
ethyl 4-[4-[(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43994635
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 41232975
N-(4H-indeno[1,2-d][1,3]thiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 4145482
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-(2-ethylpiperidin-1-yl)sulfonylbenzamide
CID 4616707
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide
CID 4643790

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide (CID 4571630) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide.
What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide is Cc1ccc(Cl)c2sc(NC(=O)c3ccc(S(=O)(=O)N4CCC(C)CC4)cc3)nc12.
What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
The InChIKey is QAABSSBAMILVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S2/c1-13-9-11-25(12-10-13)30(27,28)16-6-4-15(5-7-16)20(26)24-21-23-18-14(2)3-8-17(22)19(18)29-21/h3-8,13H,9-12H2,1-2H3,(H,23,24,26).
What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide?
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 464.01 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 4571630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).