(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-bromophenyl)-N-methylpyrrolidine-2-carboxamide

C18H17BrN4O3S2 — CID 92665162

IUPAC(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-bromophenyl)-N-methylpyrrolidine-2-carboxamide
SMILESCN(C(=O)[C@H]1CCCN1S(=O)(=O)c1cccc2nsnc12)c1ccc(Br)cc1
InChIInChI=1S/C18H17BrN4O3S2/c1-22(13-9-7-12(19)8-10-13)18(24)15-5-3-11-23(15)28(25,26)16-6-2-4-14-17(16)21-27-20-14/h2,4,6-10,15H,3,5,11H2,1H3/t15-/m1/s1
InChIKeyARWAITXIRBMCOG-OAHLLOKOSA-N
MW481.40 g/mol
LogP3.27
Rot. Bonds4

About (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-bromophenyl)-N-methylpyrrolidine-2-carboxamide

(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-bromophenyl)-N-methylpyrrolidine-2-carboxamide (PubChem CID 92665162) has the molecular formula C18H17BrN4O3S2 and a molecular weight of 481.40 g/mol. Its IUPAC name is (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-bromophenyl)-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-bromophenyl)-N-methylpyrrolidine-2-carboxamide
PubChem CID92665162
Molecular FormulaC18H17BrN4O3S2
Molecular Weight481.40 g/mol
Exact Mass479.99
IUPAC Name(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-bromophenyl)-N-methylpyrrolidine-2-carboxamide
SMILESCN(C(=O)[C@H]1CCCN1S(=O)(=O)c1cccc2nsnc12)c1ccc(Br)cc1
InChIInChI=1S/C18H17BrN4O3S2/c1-22(13-9-7-12(19)8-10-13)18(24)15-5-3-11-23(15)28(25,26)16-6-2-4-14-17(16)21-27-20-14/h2,4,6-10,15H,3,5,11H2,1H3/t15-/m1/s1
InChIKeyARWAITXIRBMCOG-OAHLLOKOSA-N
XLogP3.27
TPSA83.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-methoxyphenyl)-N-methylpyrrolidine-2-carboxamide
CID 20862304
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethylphenyl)-N-methylpyrrolidine-2-carboxamide
CID 92665164
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carboxylate
CID 6921969
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,4-dimethoxyphenyl)-N-methylpyrrolidine-2-carboxamide
CID 92505675
(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,5-dimethoxyphenyl)-N-methylpyrrolidine-2-carboxamide
CID 92665175
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 77036389
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(3-methylphenyl)pyrrolidine-2-carboxamide
CID 20862294
1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-cyclooctylpyrrolidine-2-carboxamide
CID 20862233
(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-[(1S,2R)-2-methylcyclohexyl]pyrrolidine-2-carboxamide
CID 124718845
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidin-2-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 6622457
ethyl 4-[(2S)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)pyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 92665080

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-bromophenyl)-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-bromophenyl)-N-methylpyrrolidine-2-carboxamide (CID 92665162) is (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-bromophenyl)-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-bromophenyl)-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-bromophenyl)-N-methylpyrrolidine-2-carboxamide is CN(C(=O)[C@H]1CCCN1S(=O)(=O)c1cccc2nsnc12)c1ccc(Br)cc1.
What is the InChIKey of (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-bromophenyl)-N-methylpyrrolidine-2-carboxamide?
The InChIKey is ARWAITXIRBMCOG-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H17BrN4O3S2/c1-22(13-9-7-12(19)8-10-13)18(24)15-5-3-11-23(15)28(25,26)16-6-2-4-14-17(16)21-27-20-14/h2,4,6-10,15H,3,5,11H2,1H3/t15-/m1/s1.
What are the key properties of (2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-bromophenyl)-N-methylpyrrolidine-2-carboxamide?
(2R)-1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-bromophenyl)-N-methylpyrrolidine-2-carboxamide has a molecular weight of 481.40 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 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-(4-bromophenyl)-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 92665162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).