N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide

C20H19BrN4O4S — CID 100682965

IUPACN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NCc1nc(-c2cccc(Br)c2)no1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H19BrN4O4S/c21-16-5-3-4-15(12-16)19-23-18(29-24-19)13-22-20(26)14-6-8-17(9-7-14)30(27,28)25-10-1-2-11-25/h3-9,12H,1-2,10-11,13H2,(H,22,26)
InChIKeyPYDRJAWLKVCNKR-UHFFFAOYSA-N
MW491.37 g/mol
LogP3.21
Rot. Bonds6

About N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 100682965) has the molecular formula C20H19BrN4O4S and a molecular weight of 491.37 g/mol. Its IUPAC name is N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID100682965
Molecular FormulaC20H19BrN4O4S
Molecular Weight491.37 g/mol
Exact Mass490.03
IUPAC NameN-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(NCc1nc(-c2cccc(Br)c2)no1)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H19BrN4O4S/c21-16-5-3-4-15(12-16)19-23-18(29-24-19)13-22-20(26)14-6-8-17(9-7-14)30(27,28)25-10-1-2-11-25/h3-9,12H,1-2,10-11,13H2,(H,22,26)
InChIKeyPYDRJAWLKVCNKR-UHFFFAOYSA-N
XLogP3.21
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 100682921
N-[[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 100682908
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridine-3-carboxamide
CID 100630430
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
CID 100680327
(3S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30153369
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 47728452
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-fluorophenyl)sulfonyl-N-methylpiperidine-3-carboxamide
CID 133189387
N-[(5-naphthalen-2-yl-1,2-oxazol-3-yl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 16867447
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 100548682
(3S)-1-(4-fluorophenyl)sulfonyl-N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 100672067
1-(4-methylphenyl)sulfonyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-3-carboxamide
CID 43889559
N-[[3-(1-ethylpyrrol-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-4-morpholin-4-ylsulfonylbenzamide
CID 91818191

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 100682965) is N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide is O=C(NCc1nc(-c2cccc(Br)c2)no1)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is PYDRJAWLKVCNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O4S/c21-16-5-3-4-15(12-16)19-23-18(29-24-19)13-22-20(26)14-6-8-17(9-7-14)30(27,28)25-10-1-2-11-25/h3-9,12H,1-2,10-11,13H2,(H,22,26).
What are the key properties of N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 491.37 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 100682965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).