4-methoxy-3-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]benzenesulfonamide

C24H29N5O5S — CID 38443794

IUPAC4-methoxy-3-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)N1CCN(CCCc2nc(-c3ccc(C)cc3)no2)CC1
InChIInChI=1S/C24H29N5O5S/c1-17-5-7-18(8-6-17)23-26-22(34-27-23)4-3-11-28-12-14-29(15-13-28)24(30)20-16-19(35(25,31)32)9-10-21(20)33-2/h5-10,16H,3-4,11-15H2,1-2H3,(H2,25,31,32)
InChIKeyKLZDLKGXKVWXIX-UHFFFAOYSA-N
MW499.59 g/mol
LogP2.09
Rot. Bonds8

About 4-methoxy-3-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]benzenesulfonamide

4-methoxy-3-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]benzenesulfonamide (PubChem CID 38443794) has the molecular formula C24H29N5O5S and a molecular weight of 499.59 g/mol. Its IUPAC name is 4-methoxy-3-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-3-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]benzenesulfonamide
PubChem CID38443794
Molecular FormulaC24H29N5O5S
Molecular Weight499.59 g/mol
Exact Mass499.19
IUPAC Name4-methoxy-3-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]benzenesulfonamide
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)N1CCN(CCCc2nc(-c3ccc(C)cc3)no2)CC1
InChIInChI=1S/C24H29N5O5S/c1-17-5-7-18(8-6-17)23-26-22(34-27-23)4-3-11-28-12-14-29(15-13-28)24(30)20-16-19(35(25,31)32)9-10-21(20)33-2/h5-10,16H,3-4,11-15H2,1-2H3,(H2,25,31,32)
InChIKeyKLZDLKGXKVWXIX-UHFFFAOYSA-N
XLogP2.09
TPSA131.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]benzenesulfonamide?
The IUPAC name of 4-methoxy-3-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]benzenesulfonamide (CID 38443794) is 4-methoxy-3-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for 4-methoxy-3-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for 4-methoxy-3-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]benzenesulfonamide is COc1ccc(S(N)(=O)=O)cc1C(=O)N1CCN(CCCc2nc(-c3ccc(C)cc3)no2)CC1.
What is the InChIKey of 4-methoxy-3-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]benzenesulfonamide?
The InChIKey is KLZDLKGXKVWXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O5S/c1-17-5-7-18(8-6-17)23-26-22(34-27-23)4-3-11-28-12-14-29(15-13-28)24(30)20-16-19(35(25,31)32)9-10-21(20)33-2/h5-10,16H,3-4,11-15H2,1-2H3,(H2,25,31,32).
What are the key properties of 4-methoxy-3-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]benzenesulfonamide?
4-methoxy-3-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]benzenesulfonamide has a molecular weight of 499.59 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 38443794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).