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

C19H19N3O4S2 — CID 2634004

IUPACN-(1,3-benzothiazol-2-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)Nc2nc3ccccc3s2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C19H19N3O4S2/c1-26-15-9-8-13(12-17(15)28(24,25)22-10-4-5-11-22)18(23)21-19-20-14-6-2-3-7-16(14)27-19/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,20,21,23)
InChIKeyYPXBMPJIZFFUCK-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.34
Rot. Bonds5

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

N-(1,3-benzothiazol-2-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 2634004) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID2634004
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccc(C(=O)Nc2nc3ccccc3s2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C19H19N3O4S2/c1-26-15-9-8-13(12-17(15)28(24,25)22-10-4-5-11-22)18(23)21-19-20-14-6-2-3-7-16(14)27-19/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,20,21,23)
InChIKeyYPXBMPJIZFFUCK-UHFFFAOYSA-N
XLogP3.34
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-1,3-benzothiazol-2-amine
CID 32678454
4-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2596981
4-methoxy-3-morpholin-4-ylsulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2344495
N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 32622707
N-(1,3-benzothiazol-2-yl)-4-chloro-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 35993548
N-(1,3-benzothiazol-2-yl)-3-ethoxy-4-methoxybenzamide
CID 8882491
4-methoxy-3-pyrrolidin-1-ylsulfonyl-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 27298305
N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27745107
4-methoxy-N-(2-phenylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 26727465
N-(3-chloro-4-methylphenyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2665878
N-(1,3-benzothiazol-2-yl)-4-(difluoromethoxy)-3-methoxybenzamide
CID 2676970
4-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-piperidin-1-ylsulfonylbenzamide
CID 2334654

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide (CID 2634004) is N-(1,3-benzothiazol-2-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide is COc1ccc(C(=O)Nc2nc3ccccc3s2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is YPXBMPJIZFFUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-26-15-9-8-13(12-17(15)28(24,25)22-10-4-5-11-22)18(23)21-19-20-14-6-2-3-7-16(14)27-19/h2-3,6-9,12H,4-5,10-11H2,1H3,(H,20,21,23).
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide?
N-(1,3-benzothiazol-2-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 417.51 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2634004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).