(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrrolidine-2-carboxamide

C18H24N4O3S2 — CID 124718845

IUPAC(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrrolidine-2-carboxamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C18H24N4O3S2/c1-12-6-2-3-7-13(12)19-18(23)15-9-5-11-22(15)27(24,25)16-10-4-8-14-17(16)21-26-20-14/h4,8,10,12-13,15H,2-3,5-7,9,11H2,1H3,(H,19,23)/t12-,13+,15-/m1/s1
InChIKeyFAPAXAGLBKCCNA-VNHYZAJKSA-N
MW408.55 g/mol
LogP2.54
Rot. Bonds4

About (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrrolidine-2-carboxamide

(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrrolidine-2-carboxamide (PubChem CID 124718845) has the molecular formula C18H24N4O3S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrrolidine-2-carboxamide
PubChem CID124718845
Molecular FormulaC18H24N4O3S2
Molecular Weight408.55 g/mol
Exact Mass408.13
IUPAC Name(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrrolidine-2-carboxamide
SMILESC[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C18H24N4O3S2/c1-12-6-2-3-7-13(12)19-18(23)15-9-5-11-22(15)27(24,25)16-10-4-8-14-17(16)21-26-20-14/h4,8,10,12-13,15H,2-3,5-7,9,11H2,1H3,(H,19,23)/t12-,13+,15-/m1/s1
InChIKeyFAPAXAGLBKCCNA-VNHYZAJKSA-N
XLogP2.54
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpyrrolidine-2-carboxamide
CID 20862233
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate
CID 6921969
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 20862294
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-methylsulfanylphenyl)pyrrolidine-2-carboxamide
CID 92665111
(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-chlorophenyl)pyrrolidine-2-carboxamide
CID 92665070
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 6622426
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-bromo-3-methylphenyl)pyrrolidine-2-carboxamide
CID 92665061
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-chloro-4-methylphenyl)pyrrolidine-2-carboxamide
CID 92665106
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-ethoxyphenyl)pyrrolidine-2-carboxamide
CID 92665087
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 6622457

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrrolidine-2-carboxamide (CID 124718845) is (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrrolidine-2-carboxamide is C[C@@H]1CCCC[C@@H]1NC(=O)[C@H]1CCCN1S(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrrolidine-2-carboxamide?
The InChIKey is FAPAXAGLBKCCNA-VNHYZAJKSA-N. The full InChI is InChI=1S/C18H24N4O3S2/c1-12-6-2-3-7-13(12)19-18(23)15-9-5-11-22(15)27(24,25)16-10-4-8-14-17(16)21-26-20-14/h4,8,10,12-13,15H,2-3,5-7,9,11H2,1H3,(H,19,23)/t12-,13+,15-/m1/s1.
What are the key properties of (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrrolidine-2-carboxamide?
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrrolidine-2-carboxamide has a molecular weight of 408.55 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-[(1S,2R)-2-methylcyclohexyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 124718845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).