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

C19H19N3O3S2 — CID 2640846

IUPACN-(4-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12
InChIInChI=1S/C19H19N3O3S2/c1-13-5-4-6-16-17(13)20-19(26-16)21-18(23)14-7-9-15(10-8-14)27(24,25)22-11-2-3-12-22/h4-10H,2-3,11-12H2,1H3,(H,20,21,23)
InChIKeyPOHHPUOABQLXPR-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.64
Rot. Bonds4

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

N-(4-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 2640846) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is N-(4-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID2640846
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC NameN-(4-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12
InChIInChI=1S/C19H19N3O3S2/c1-13-5-4-6-16-17(13)20-19(26-16)21-18(23)14-7-9-15(10-8-14)27(24,25)22-11-2-3-12-22/h4-10H,2-3,11-12H2,1H3,(H,20,21,23)
InChIKeyPOHHPUOABQLXPR-UHFFFAOYSA-N
XLogP3.64
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 5176879
4-(azepan-1-ylsulfonyl)-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 2701476
N-(4-fluoro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 2159214
4-[cyclopentyl(methyl)sulfamoyl]-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 43947275
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 5003139
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N'-(4-methyl-1,3-benzothiazol-2-yl)benzohydrazide
CID 40785257
4-acetamido-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 974126
4-(azepan-1-ylsulfonyl)-N-(5,7-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 4073267
N-(2-methyl-6-propan-2-ylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2701412
N-(4-chloro-1,3-benzothiazol-2-yl)-4-methylsulfonylbenzamide
CID 7565735
N'-(4-ethoxy-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 16825080
3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 4245592

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide (CID 2640846) is N-(4-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(4-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(4-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide is Cc1cccc2sc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12.
What is the InChIKey of N-(4-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is POHHPUOABQLXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-13-5-4-6-16-17(13)20-19(26-16)21-18(23)14-7-9-15(10-8-14)27(24,25)22-11-2-3-12-22/h4-10H,2-3,11-12H2,1H3,(H,20,21,23).
What are the key properties of N-(4-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide?
N-(4-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 401.51 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2640846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).