4-butoxy-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide

C21H29N5O4S — CID 25285326

IUPAC4-butoxy-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCCS(=O)(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C21H29N5O4S/c1-2-3-16-30-19-7-5-18(6-8-19)20(27)22-11-17-31(28,29)26-14-12-25(13-15-26)21-23-9-4-10-24-21/h4-10H,2-3,11-17H2,1H3,(H,22,27)
InChIKeyADBMBHDZISKHCR-UHFFFAOYSA-N
MW447.56 g/mol
LogP1.54
Rot. Bonds10

About 4-butoxy-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide

4-butoxy-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide (PubChem CID 25285326) has the molecular formula C21H29N5O4S and a molecular weight of 447.56 g/mol. Its IUPAC name is 4-butoxy-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide
PubChem CID25285326
Molecular FormulaC21H29N5O4S
Molecular Weight447.56 g/mol
Exact Mass447.19
IUPAC Name4-butoxy-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCCS(=O)(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C21H29N5O4S/c1-2-3-16-30-19-7-5-18(6-8-19)20(27)22-11-17-31(28,29)26-14-12-25(13-15-26)21-23-9-4-10-24-21/h4-10H,2-3,11-17H2,1H3,(H,22,27)
InChIKeyADBMBHDZISKHCR-UHFFFAOYSA-N
XLogP1.54
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-Ethoxy-phenyl)-(4-pyridin-2-yl-piperazin-1-yl)-methanone
CID 891507
(4-Butoxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2094435
(4-Methoxyphenyl)-[4-(5-propylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 2811138
2-[4-(4-Ethoxybenzoyl)-1-piperazinyl]pyrimidine
CID 903926
4-Methoxyphenyl 4-pyrimidin-2-ylpiperazinyl ketone
CID 2167052
6-[(E)-2-(aminomethyl)-3-fluoro-allyloxy]-2-(pyrimidin-2-yl)-3,4-dihydro isoquinolin-1-one
CID 142613309
N-(Benzylsulfonyl)-4-Propoxy-3-({[4-(Pyrimidin-2-Yl)benzoyl]amino}methyl)benzamide
CID 118704890
4-methoxy-N-[2-(3-pyridinyl)-4-pyrimidinyl]benzenecarboxamide
CID 1477565
[4-(3-Methylbutoxy)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2111802
N-(4-ethoxyphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 2432318
(4-Methoxyphenyl)-(2-pyrimidin-2-yl-2,9-diazaspiro[5.5]undecan-9-yl)methanone
CID 3233116
4-ethoxy-N-[2-oxo-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethyl]benzamide
CID 4793449

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide?
The IUPAC name of 4-butoxy-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide (CID 25285326) is 4-butoxy-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide?
The canonical SMILES for 4-butoxy-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide is CCCCOc1ccc(C(=O)NCCS(=O)(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 4-butoxy-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide?
The InChIKey is ADBMBHDZISKHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4S/c1-2-3-16-30-19-7-5-18(6-8-19)20(27)22-11-17-31(28,29)26-14-12-25(13-15-26)21-23-9-4-10-24-21/h4-10H,2-3,11-17H2,1H3,(H,22,27).
What are the key properties of 4-butoxy-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide?
4-butoxy-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide has a molecular weight of 447.56 g/mol, XLogP of 1.54, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylethyl]benzamide is sourced from PubChem (CID 25285326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).