N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide

C27H29N3O5S — CID 1287633

IUPACN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide
SMILESO=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H29N3O5S/c31-27(29-15-13-28(14-16-29)20-22-7-3-1-4-8-22)21-30(36(32,33)24-9-5-2-6-10-24)23-11-12-25-26(19-23)35-18-17-34-25/h1-12,19H,13-18,20-21H2
InChIKeySIYMNPAJWJOGCU-UHFFFAOYSA-N
MW507.61 g/mol
LogP3.00
Rot. Bonds7

About N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide

N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide (PubChem CID 1287633) has the molecular formula C27H29N3O5S and a molecular weight of 507.61 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide
PubChem CID1287633
Molecular FormulaC27H29N3O5S
Molecular Weight507.61 g/mol
Exact Mass507.18
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide
SMILESO=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H29N3O5S/c31-27(29-15-13-28(14-16-29)20-22-7-3-1-4-8-22)21-30(36(32,33)24-9-5-2-6-10-24)23-11-12-25-26(19-23)35-18-17-34-25/h1-12,19H,13-18,20-21H2
InChIKeySIYMNPAJWJOGCU-UHFFFAOYSA-N
XLogP3.00
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 53.00
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-(2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide (CID 1287633) is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide is O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide?
The InChIKey is SIYMNPAJWJOGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5S/c31-27(29-15-13-28(14-16-29)20-22-7-3-1-4-8-22)21-30(36(32,33)24-9-5-2-6-10-24)23-11-12-25-26(19-23)35-18-17-34-25/h1-12,19H,13-18,20-21H2.
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide?
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide has a molecular weight of 507.61 g/mol, XLogP of 3.00, 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-(2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide is sourced from PubChem (CID 1287633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).