N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide

C26H32N4O4S — CID 5308132

IUPACN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1cc(C)cc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)c1
InChIInChI=1S/C26H32N4O4S/c1-19-14-20(2)16-24(15-19)30(35(32,33)26-21(3)27-34-22(26)4)18-25(31)29-12-10-28(11-13-29)17-23-8-6-5-7-9-23/h5-9,14-16H,10-13,17-18H2,1-4H3
InChIKeyWNEZVJYKDVQQQN-UHFFFAOYSA-N
MW496.63 g/mol
LogP3.45
Rot. Bonds7

About N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide

N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 5308132) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
PubChem CID5308132
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1cc(C)cc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)c1
InChIInChI=1S/C26H32N4O4S/c1-19-14-20(2)16-24(15-19)30(35(32,33)26-21(3)27-34-22(26)4)18-25(31)29-12-10-28(11-13-29)17-23-8-6-5-7-9-23/h5-9,14-16H,10-13,17-18H2,1-4H3
InChIKeyWNEZVJYKDVQQQN-UHFFFAOYSA-N
XLogP3.45
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide (CID 5308132) is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide is Cc1cc(C)cc(N(CC(=O)N2CCN(Cc3ccccc3)CC2)S(=O)(=O)c2c(C)noc2C)c1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is WNEZVJYKDVQQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-19-14-20(2)16-24(15-19)30(35(32,33)26-21(3)27-34-22(26)4)18-25(31)29-12-10-28(11-13-29)17-23-8-6-5-7-9-23/h5-9,14-16H,10-13,17-18H2,1-4H3.
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide?
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 496.63 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)-3,5-dimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 5308132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).