4-ethoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide

C22H29N3O5S — CID 3331081

IUPAC4-ethoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C22H29N3O5S/c1-3-30-20-8-10-21(11-9-20)31(27,28)23-13-12-22(26)25-16-14-24(15-17-25)18-4-6-19(29-2)7-5-18/h4-11,23H,3,12-17H2,1-2H3
InChIKeyFWSRMULKCPMERX-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.11
Rot. Bonds9

About 4-ethoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide

4-ethoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide (PubChem CID 3331081) has the molecular formula C22H29N3O5S and a molecular weight of 447.56 g/mol. Its IUPAC name is 4-ethoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
PubChem CID3331081
Molecular FormulaC22H29N3O5S
Molecular Weight447.56 g/mol
Exact Mass447.18
IUPAC Name4-ethoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C22H29N3O5S/c1-3-30-20-8-10-21(11-9-20)31(27,28)23-13-12-22(26)25-16-14-24(15-17-25)18-4-6-19(29-2)7-5-18/h4-11,23H,3,12-17H2,1-2H3
InChIKeyFWSRMULKCPMERX-UHFFFAOYSA-N
XLogP2.11
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]benzenesulfonamide
CID 55956692
4-ethoxy-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzenesulfonamide
CID 9115821
4-methoxy-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 5083215
4-ethoxy-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 19798421
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 3240670
N-[3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-oxopropyl]-2,5-dimethylbenzenesulfonamide
CID 55917647
2-amino-5-bromo-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]pyridine-3-sulfonamide
CID 24789930
N-[3-[(3R)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-4-ethoxybenzenesulfonamide;hydrochloride
CID 119412585
(2-morpholin-4-yl-2-oxoethyl) 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 4043815
1-(4-ethoxyphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 1306330
N-[2-(4-ethoxyphenoxy)ethyl]-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 22830514
N-[2-(4-ethoxyphenoxy)ethyl]-4-methoxybenzenesulfonamide
CID 40753909

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide (CID 3331081) is 4-ethoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of 4-ethoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
The InChIKey is FWSRMULKCPMERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5S/c1-3-30-20-8-10-21(11-9-20)31(27,28)23-13-12-22(26)25-16-14-24(15-17-25)18-4-6-19(29-2)7-5-18/h4-11,23H,3,12-17H2,1-2H3.
What are the key properties of 4-ethoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
4-ethoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide has a molecular weight of 447.56 g/mol, XLogP of 2.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 3331081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).