3-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide

C19H19N3O4S2 — CID 993388

IUPAC3-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1cccc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)c1
InChIInChI=1S/C19H19N3O4S2/c1-26-14-6-4-5-13(11-14)18(23)21-19-20-16-8-7-15(12-17(16)27-19)28(24,25)22-9-2-3-10-22/h4-8,11-12H,2-3,9-10H2,1H3,(H,20,21,23)
InChIKeyILJHMNXTIKDCAZ-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.34
Rot. Bonds5

About 3-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide

3-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 993388) has the molecular formula C19H19N3O4S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is 3-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID993388
Molecular FormulaC19H19N3O4S2
Molecular Weight417.51 g/mol
Exact Mass417.08
IUPAC Name3-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESCOc1cccc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)c1
InChIInChI=1S/C19H19N3O4S2/c1-26-14-6-4-5-13(11-14)18(23)21-19-20-16-8-7-15(12-17(16)27-19)28(24,25)22-9-2-3-10-22/h4-8,11-12H,2-3,9-10H2,1H3,(H,20,21,23)
InChIKeyILJHMNXTIKDCAZ-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-(1,3-Benzothiazol-2-YL)-4-methoxybenzamide
CID 675912
2-chloro-5-ethoxy-N-[[6-[3-(4-methylpiperazin-1-yl)propylsulfonyl]-1,3-benzothiazol-2-yl]carbamoyl]benzamide
CID 25260749
N-(1,3-benzothiazol-2-yl)-3-methoxybenzamide
CID 669445
N-(1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 708625
2-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 748071
4-fluoro-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 750191
N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 718830
N-(4-methoxy-1,3-benzothiazol-2-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 1548582
N-(1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide
CID 786111
2,5-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)furan-3-carboxamide
CID 1247683
(E)-N-(6-(N,N-dimethylsulfamoyl)benzo[d]thiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)acrylamide
CID 1188153
3,4,5-trimethoxy-N-(6-(morpholinosulfonyl)benzo[d]thiazol-2-yl)benzamide
CID 2017240

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 3-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide (CID 993388) is 3-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 3-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide is COc1cccc(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)c1.
What is the InChIKey of 3-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is ILJHMNXTIKDCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4S2/c1-26-14-6-4-5-13(11-14)18(23)21-19-20-16-8-7-15(12-17(16)27-19)28(24,25)22-9-2-3-10-22/h4-8,11-12H,2-3,9-10H2,1H3,(H,20,21,23).
What are the key properties of 3-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
3-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide 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 3-methoxy-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 993388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).