N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide

C22H27N3O7S — CID 24982448

IUPACN-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C22H27N3O7S/c1-30-18-13-16(14-19(31-2)21(18)32-3)22(27)23-15-20(26)24-9-11-25(12-10-24)33(28,29)17-7-5-4-6-8-17/h4-8,13-14H,9-12,15H2,1-3H3,(H,23,27)
InChIKeyZCQLWBZLAWKURP-UHFFFAOYSA-N
MW477.54 g/mol
LogP0.98
Rot. Bonds8

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

N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide (PubChem CID 24982448) has the molecular formula C22H27N3O7S and a molecular weight of 477.54 g/mol. Its IUPAC name is N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
PubChem CID24982448
Molecular FormulaC22H27N3O7S
Molecular Weight477.54 g/mol
Exact Mass477.16
IUPAC NameN-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C22H27N3O7S/c1-30-18-13-16(14-19(31-2)21(18)32-3)22(27)23-15-20(26)24-9-11-25(12-10-24)33(28,29)17-7-5-4-6-8-17/h4-8,13-14H,9-12,15H2,1-3H3,(H,23,27)
InChIKeyZCQLWBZLAWKURP-UHFFFAOYSA-N
XLogP0.98
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide (CID 24982448) is N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc(OC)c1OC.
What is the InChIKey of N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
The InChIKey is ZCQLWBZLAWKURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O7S/c1-30-18-13-16(14-19(31-2)21(18)32-3)22(27)23-15-20(26)24-9-11-25(12-10-24)33(28,29)17-7-5-4-6-8-17/h4-8,13-14H,9-12,15H2,1-3H3,(H,23,27).
What are the key properties of N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide?
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide has a molecular weight of 477.54 g/mol, XLogP of 0.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 24982448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).