N-benzo[e][1,3]benzothiazol-2-yl-1-methylsulfonylpyrrolidine-2-carboxamide

C17H17N3O3S2 — CID 17436210

IUPACN-benzo[e][1,3]benzothiazol-2-yl-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCCC1C(=O)Nc1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C17H17N3O3S2/c1-25(22,23)20-10-4-7-13(20)16(21)19-17-18-15-12-6-3-2-5-11(12)8-9-14(15)24-17/h2-3,5-6,8-9,13H,4,7,10H2,1H3,(H,18,19,21)
InChIKeyIUSYEWRYSPSLOI-UHFFFAOYSA-N
MW375.48 g/mol
LogP2.81
Rot. Bonds3

About N-benzo[e][1,3]benzothiazol-2-yl-1-methylsulfonylpyrrolidine-2-carboxamide

N-benzo[e][1,3]benzothiazol-2-yl-1-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 17436210) has the molecular formula C17H17N3O3S2 and a molecular weight of 375.48 g/mol. Its IUPAC name is N-benzo[e][1,3]benzothiazol-2-yl-1-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-benzo[e][1,3]benzothiazol-2-yl-1-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID17436210
Molecular FormulaC17H17N3O3S2
Molecular Weight375.48 g/mol
Exact Mass375.07
IUPAC NameN-benzo[e][1,3]benzothiazol-2-yl-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCCC1C(=O)Nc1nc2c(ccc3ccccc32)s1
InChIInChI=1S/C17H17N3O3S2/c1-25(22,23)20-10-4-7-13(20)16(21)19-17-18-15-12-6-3-2-5-11(12)8-9-14(15)24-17/h2-3,5-6,8-9,13H,4,7,10H2,1H3,(H,18,19,21)
InChIKeyIUSYEWRYSPSLOI-UHFFFAOYSA-N
XLogP2.81
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzo[e][1,3]benzothiazol-2-yl-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 55630434
N-benzo[e][1,3]benzothiazol-2-yl-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 112763498
N-benzo[e][1,3]benzothiazol-2-yl-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 16829102
(2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 27452375
N-benzo[e][1,3]benzothiazol-2-yl-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16831696
N-benzo[e][1,3]benzothiazol-2-yl-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 16828858
N-benzo[e][1,3]benzothiazol-2-yl-1-(cyclopropanecarbonyl)piperidine-4-carboxamide
CID 31490504
N-benzo[e][1,3]benzothiazol-2-yloxane-4-carboxamide
CID 17430695
N-benzo[e][1,3]benzothiazol-2-yl-2,2-dimethylpropanamide
CID 2340220
N-(4-ethyl-1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827690
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-methylsulfonylpiperidine-2-carboxamide
CID 43049380
N-(4-fluoro-1,3-benzothiazol-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 16827403

Frequently Asked Questions

What is the IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-1-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-benzo[e][1,3]benzothiazol-2-yl-1-methylsulfonylpyrrolidine-2-carboxamide (CID 17436210) is N-benzo[e][1,3]benzothiazol-2-yl-1-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-benzo[e][1,3]benzothiazol-2-yl-1-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-benzo[e][1,3]benzothiazol-2-yl-1-methylsulfonylpyrrolidine-2-carboxamide is CS(=O)(=O)N1CCCC1C(=O)Nc1nc2c(ccc3ccccc32)s1.
What is the InChIKey of N-benzo[e][1,3]benzothiazol-2-yl-1-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is IUSYEWRYSPSLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S2/c1-25(22,23)20-10-4-7-13(20)16(21)19-17-18-15-12-6-3-2-5-11(12)8-9-14(15)24-17/h2-3,5-6,8-9,13H,4,7,10H2,1H3,(H,18,19,21).
What are the key properties of N-benzo[e][1,3]benzothiazol-2-yl-1-methylsulfonylpyrrolidine-2-carboxamide?
N-benzo[e][1,3]benzothiazol-2-yl-1-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 375.48 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzo[e][1,3]benzothiazol-2-yl-1-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 17436210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).