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

C20H20N4O6S2 — CID 16830208

IUPACN-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1
InChIInChI=1S/C20H20N4O6S2/c1-31(26,27)17-6-4-5-15(13-17)19-22-23-20(30-19)21-18(25)14-7-9-16(10-8-14)32(28,29)24-11-2-3-12-24/h4-10,13H,2-3,11-12H2,1H3,(H,21,23,25)
InChIKeyFWXGKYKMMROESJ-UHFFFAOYSA-N
MW476.54 g/mol
LogP2.18
Rot. Bonds6

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

N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 16830208) has the molecular formula C20H20N4O6S2 and a molecular weight of 476.54 g/mol. Its IUPAC name is N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID16830208
Molecular FormulaC20H20N4O6S2
Molecular Weight476.54 g/mol
Exact Mass476.08
IUPAC NameN-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCS(=O)(=O)c1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1
InChIInChI=1S/C20H20N4O6S2/c1-31(26,27)17-6-4-5-15(13-17)19-22-23-20(30-19)21-18(25)14-7-9-16(10-8-14)32(28,29)24-11-2-3-12-24/h4-10,13H,2-3,11-12H2,1H3,(H,21,23,25)
InChIKeyFWXGKYKMMROESJ-UHFFFAOYSA-N
XLogP2.18
TPSA139.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 16830208) is N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is CS(=O)(=O)c1cccc(-c2nnc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)c1.
What is the InChIKey of N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is FWXGKYKMMROESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6S2/c1-31(26,27)17-6-4-5-15(13-17)19-22-23-20(30-19)21-18(25)14-7-9-16(10-8-14)32(28,29)24-11-2-3-12-24/h4-10,13H,2-3,11-12H2,1H3,(H,21,23,25).
What are the key properties of N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 476.54 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-methylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 16830208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).