N,N-diethyl-3-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide

C21H26N4O4S2 — CID 2081224

IUPACN,N-diethyl-3-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3cc(C)n(C)c3C)o2)c1
InChIInChI=1S/C21H26N4O4S2/c1-6-25(7-2)31(27,28)17-10-8-9-16(12-17)20-22-23-21(29-20)30-13-19(26)18-11-14(3)24(5)15(18)4/h8-12H,6-7,13H2,1-5H3
InChIKeyMTPNLVNCLNVXJK-UHFFFAOYSA-N
MW462.60 g/mol
LogP3.70
Rot. Bonds9

About N,N-diethyl-3-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide

N,N-diethyl-3-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide (PubChem CID 2081224) has the molecular formula C21H26N4O4S2 and a molecular weight of 462.60 g/mol. Its IUPAC name is N,N-diethyl-3-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
PubChem CID2081224
Molecular FormulaC21H26N4O4S2
Molecular Weight462.60 g/mol
Exact Mass462.14
IUPAC NameN,N-diethyl-3-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3cc(C)n(C)c3C)o2)c1
InChIInChI=1S/C21H26N4O4S2/c1-6-25(7-2)31(27,28)17-10-8-9-16(12-17)20-22-23-21(29-20)30-13-19(26)18-11-14(3)24(5)15(18)4/h8-12H,6-7,13H2,1-5H3
InChIKeyMTPNLVNCLNVXJK-UHFFFAOYSA-N
XLogP3.70
TPSA98.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide (CID 2081224) is N,N-diethyl-3-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)c3cc(C)n(C)c3C)o2)c1.
What is the InChIKey of N,N-diethyl-3-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
The InChIKey is MTPNLVNCLNVXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S2/c1-6-25(7-2)31(27,28)17-10-8-9-16(12-17)20-22-23-21(29-20)30-13-19(26)18-11-14(3)24(5)15(18)4/h8-12H,6-7,13H2,1-5H3.
What are the key properties of N,N-diethyl-3-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide?
N,N-diethyl-3-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide has a molecular weight of 462.60 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[5-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 2081224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).