4-ethoxy-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide

C19H25N5O4S — CID 9115821

IUPAC4-ethoxy-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C19H25N5O4S/c1-2-28-16-4-6-17(7-5-16)29(26,27)22-11-8-18(25)23-12-14-24(15-13-23)19-20-9-3-10-21-19/h3-7,9-10,22H,2,8,11-15H2,1H3
InChIKeyLMPPXXUPUDUKQY-UHFFFAOYSA-N
MW419.51 g/mol
LogP0.89
Rot. Bonds8

About 4-ethoxy-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide

4-ethoxy-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide (PubChem CID 9115821) has the molecular formula C19H25N5O4S and a molecular weight of 419.51 g/mol. Its IUPAC name is 4-ethoxy-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
PubChem CID9115821
Molecular FormulaC19H25N5O4S
Molecular Weight419.51 g/mol
Exact Mass419.16
IUPAC Name4-ethoxy-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C19H25N5O4S/c1-2-28-16-4-6-17(7-5-16)29(26,27)22-11-8-18(25)23-12-14-24(15-13-23)19-20-9-3-10-21-19/h3-7,9-10,22H,2,8,11-15H2,1H3
InChIKeyLMPPXXUPUDUKQY-UHFFFAOYSA-N
XLogP0.89
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-ethoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 3331081
3,4-difluoro-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
CID 24539431
2-(4-ethoxyphenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 17249493
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide;hydrochloride
CID 119412585
4-ethoxy-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 9243282
3-(4-methoxyanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030451
4-methoxy-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 5083215
(2-morpholin-4-yl-2-oxoethyl) 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 4043815
3-[(4-ethoxyphenyl)sulfonylamino]-N-propylpropanamide
CID 18104811
3-[(4-ethoxyphenyl)sulfonylamino]-N-(3-hydroxy-2-pyridinyl)propanamide
CID 18109310
N-[3-[4-(2,5-difluorobenzoyl)piperidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide
CID 55845210
N-[3-[2-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide;hydrochloride
CID 119633825

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide (CID 9115821) is 4-ethoxy-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 4-ethoxy-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide?
The InChIKey is LMPPXXUPUDUKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4S/c1-2-28-16-4-6-17(7-5-16)29(26,27)22-11-8-18(25)23-12-14-24(15-13-23)19-20-9-3-10-21-19/h3-7,9-10,22H,2,8,11-15H2,1H3.
What are the key properties of 4-ethoxy-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide?
4-ethoxy-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide has a molecular weight of 419.51 g/mol, XLogP of 0.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 9115821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).