4-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide

C19H18ClN3O4S2 — CID 2596981

IUPAC4-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc2nc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)sc2c1
InChIInChI=1S/C19H18ClN3O4S2/c1-27-13-5-7-15-16(11-13)28-19(21-15)22-18(24)12-4-6-14(20)17(10-12)29(25,26)23-8-2-3-9-23/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,22,24)
InChIKeyUWBQHKJOCFFUQG-UHFFFAOYSA-N
MW451.96 g/mol
LogP4.00
Rot. Bonds5

About 4-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide

4-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 2596981) has the molecular formula C19H18ClN3O4S2 and a molecular weight of 451.96 g/mol. Its IUPAC name is 4-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID2596981
Molecular FormulaC19H18ClN3O4S2
Molecular Weight451.96 g/mol
Exact Mass451.04
IUPAC Name4-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc2nc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)sc2c1
InChIInChI=1S/C19H18ClN3O4S2/c1-27-13-5-7-15-16(11-13)28-19(21-15)22-18(24)12-4-6-14(20)17(10-12)29(25,26)23-8-2-3-9-23/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,22,24)
InChIKeyUWBQHKJOCFFUQG-UHFFFAOYSA-N
XLogP4.00
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(azepan-1-ylsulfonyl)-4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 16548125
4-ethyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 30838001
N-(1,3-benzothiazol-2-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2634004
4-methoxy-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 584682
4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 2334654
4-chloro-3-(dimethylsulfamoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 26251712
4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-[methoxy(methyl)sulfamoyl]benzamide
CID 27675707
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)benzamide
CID 3515602
4-chloro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 26210272
[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2361630
N-benzo[e][1,3]benzothiazol-2-yl-4-chloro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2089918
4-chloro-N-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 7959660

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide (CID 2596981) is 4-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc2nc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)sc2c1.
What is the InChIKey of 4-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is UWBQHKJOCFFUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4S2/c1-27-13-5-7-15-16(11-13)28-19(21-15)22-18(24)12-4-6-14(20)17(10-12)29(25,26)23-8-2-3-9-23/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,22,24).
What are the key properties of 4-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide?
4-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 451.96 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2596981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).