N-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide

C24H31N3O7S — CID 24816569

IUPACN-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc(OC)c1OC
InChIInChI=1S/C24H31N3O7S/c1-16-6-7-17(2)21(12-16)35(30,31)27-10-8-26(9-11-27)22(28)15-25-24(29)18-13-19(32-3)23(34-5)20(14-18)33-4/h6-7,12-14H,8-11,15H2,1-5H3,(H,25,29)
InChIKeyMOBVBTSGYOJGEN-UHFFFAOYSA-N
MW505.59 g/mol
LogP1.59
Rot. Bonds8

About N-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide

N-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide (PubChem CID 24816569) has the molecular formula C24H31N3O7S and a molecular weight of 505.59 g/mol. Its IUPAC name is N-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
PubChem CID24816569
Molecular FormulaC24H31N3O7S
Molecular Weight505.59 g/mol
Exact Mass505.19
IUPAC NameN-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc(OC)c1OC
InChIInChI=1S/C24H31N3O7S/c1-16-6-7-17(2)21(12-16)35(30,31)27-10-8-26(9-11-27)22(28)15-25-24(29)18-13-19(32-3)23(34-5)20(14-18)33-4/h6-7,12-14H,8-11,15H2,1-5H3,(H,25,29)
InChIKeyMOBVBTSGYOJGEN-UHFFFAOYSA-N
XLogP1.59
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.59
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide (CID 24816569) is N-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)cc(OC)c1OC.
What is the InChIKey of N-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
The InChIKey is MOBVBTSGYOJGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O7S/c1-16-6-7-17(2)21(12-16)35(30,31)27-10-8-26(9-11-27)22(28)15-25-24(29)18-13-19(32-3)23(34-5)20(14-18)33-4/h6-7,12-14H,8-11,15H2,1-5H3,(H,25,29).
What are the key properties of N-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
N-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide has a molecular weight of 505.59 g/mol, XLogP of 1.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 24816569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).