1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpyrrolidine-2-carboxamide

C19H26N4O3S2 — CID 20862233

IUPAC1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpyrrolidine-2-carboxamide
SMILESO=C(NC1CCCCCCC1)C1CCCN1S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C19H26N4O3S2/c24-19(20-14-8-4-2-1-3-5-9-14)16-11-7-13-23(16)28(25,26)17-12-6-10-15-18(17)22-27-21-15/h6,10,12,14,16H,1-5,7-9,11,13H2,(H,20,24)
InChIKeyITEBXKNUIMUWML-UHFFFAOYSA-N
MW422.58 g/mol
LogP3.07
Rot. Bonds4

About 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpyrrolidine-2-carboxamide

1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpyrrolidine-2-carboxamide (PubChem CID 20862233) has the molecular formula C19H26N4O3S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpyrrolidine-2-carboxamide
PubChem CID20862233
Molecular FormulaC19H26N4O3S2
Molecular Weight422.58 g/mol
Exact Mass422.14
IUPAC Name1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpyrrolidine-2-carboxamide
SMILESO=C(NC1CCCCCCC1)C1CCCN1S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C19H26N4O3S2/c24-19(20-14-8-4-2-1-3-5-9-14)16-11-7-13-23(16)28(25,26)17-12-6-10-15-18(17)22-27-21-15/h6,10,12,14,16H,1-5,7-9,11,13H2,(H,20,24)
InChIKeyITEBXKNUIMUWML-UHFFFAOYSA-N
XLogP3.07
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrrolidine-2-carboxamide
CID 124718845
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate
CID 6921969
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cycloheptylpiperidine-4-carboxamide
CID 15994367
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 77036389
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-chlorophenyl)pyrrolidine-2-carboxamide
CID 20862295
(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-chlorophenyl)pyrrolidine-2-carboxamide
CID 92665070
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 20862294
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 6622426
4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpiperazine-1-carboxamide
CID 46673780
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-ethoxyphenyl)pyrrolidine-2-carboxamide
CID 92665087
(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methylsulfanylphenyl)pyrrolidine-2-carboxamide
CID 92665111
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-chloro-4-methylphenyl)pyrrolidine-2-carboxamide
CID 92665106

Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpyrrolidine-2-carboxamide?
The IUPAC name of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpyrrolidine-2-carboxamide (CID 20862233) is 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpyrrolidine-2-carboxamide is O=C(NC1CCCCCCC1)C1CCCN1S(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpyrrolidine-2-carboxamide?
The InChIKey is ITEBXKNUIMUWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S2/c24-19(20-14-8-4-2-1-3-5-9-14)16-11-7-13-23(16)28(25,26)17-12-6-10-15-18(17)22-27-21-15/h6,10,12,14,16H,1-5,7-9,11,13H2,(H,20,24).
What are the key properties of 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpyrrolidine-2-carboxamide?
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpyrrolidine-2-carboxamide has a molecular weight of 422.58 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpyrrolidine-2-carboxamide is sourced from PubChem (CID 20862233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).