4-ethoxy-N-[[(2S)-oxolan-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide

C19H29N3O5S — CID 94078433

IUPAC4-ethoxy-N-[[(2S)-oxolan-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)C[C@@H]2CCCO2)cc1
InChIInChI=1S/C19H29N3O5S/c1-2-26-16-5-7-18(8-6-16)28(24,25)22(14-17-4-3-13-27-17)15-19(23)21-11-9-20-10-12-21/h5-8,17,20H,2-4,9-15H2,1H3/t17-/m0/s1
InChIKeySYFCQFRXXAYDCF-KRWDZBQOSA-N
MW411.52 g/mol
LogP0.69
Rot. Bonds8

About 4-ethoxy-N-[[(2S)-oxolan-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide

4-ethoxy-N-[[(2S)-oxolan-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (PubChem CID 94078433) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is 4-ethoxy-N-[[(2S)-oxolan-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[[(2S)-oxolan-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
PubChem CID94078433
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Name4-ethoxy-N-[[(2S)-oxolan-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)C[C@@H]2CCCO2)cc1
InChIInChI=1S/C19H29N3O5S/c1-2-26-16-5-7-18(8-6-16)28(24,25)22(14-17-4-3-13-27-17)15-19(23)21-11-9-20-10-12-21/h5-8,17,20H,2-4,9-15H2,1H3/t17-/m0/s1
InChIKeySYFCQFRXXAYDCF-KRWDZBQOSA-N
XLogP0.69
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 50788677
N-cyclopentyl-4-ethoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788659
4-ethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzenesulfonamide
CID 50776125
4-(azepan-1-ylsulfonyl)-N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98100751
N-[(4-ethoxyphenyl)methyl]-N-[[(2R)-oxolan-2-yl]methyl]-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 1176687
4-ethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-phenylpropyl)benzenesulfonamide
CID 50788403
4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-diethyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-disulfonamide
CID 3189852
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788467
4-ethoxy-N-(2-methoxyethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319253
2,5-dimethoxy-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 50776143
4-ethoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 50775980
N-[2-[4-[6-(2,4-dimethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98405012

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[[(2S)-oxolan-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[[(2S)-oxolan-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide (CID 94078433) is 4-ethoxy-N-[[(2S)-oxolan-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[[(2S)-oxolan-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[[(2S)-oxolan-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCNCC2)C[C@@H]2CCCO2)cc1.
What is the InChIKey of 4-ethoxy-N-[[(2S)-oxolan-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
The InChIKey is SYFCQFRXXAYDCF-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H29N3O5S/c1-2-26-16-5-7-18(8-6-16)28(24,25)22(14-17-4-3-13-27-17)15-19(23)21-11-9-20-10-12-21/h5-8,17,20H,2-4,9-15H2,1H3/t17-/m0/s1.
What are the key properties of 4-ethoxy-N-[[(2S)-oxolan-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide?
4-ethoxy-N-[[(2S)-oxolan-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide has a molecular weight of 411.52 g/mol, XLogP of 0.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[[(2S)-oxolan-2-yl]methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide is sourced from PubChem (CID 94078433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).