1-[1-(4-but-2-ynoxyphenyl)sulfonylbutyl]-4-methylpiperazine

C19H28N2O3S — CID 173252745

IUPAC1-[1-(4-but-2-ynoxyphenyl)sulfonylbutyl]-4-methylpiperazine
SMILESCC#CCOc1ccc(S(=O)(=O)C(CCC)N2CCN(C)CC2)cc1
InChIInChI=1S/C19H28N2O3S/c1-4-6-16-24-17-8-10-18(11-9-17)25(22,23)19(7-5-2)21-14-12-20(3)13-15-21/h8-11,19H,5,7,12-16H2,1-3H3
InChIKeyIUICCBSVDOLBFS-UHFFFAOYSA-N
MW364.51 g/mol
LogP2.24
Rot. Bonds7

About 1-[1-(4-but-2-ynoxyphenyl)sulfonylbutyl]-4-methylpiperazine

1-[1-(4-but-2-ynoxyphenyl)sulfonylbutyl]-4-methylpiperazine (PubChem CID 173252745) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is 1-[1-(4-but-2-ynoxyphenyl)sulfonylbutyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[1-(4-but-2-ynoxyphenyl)sulfonylbutyl]-4-methylpiperazine
PubChem CID173252745
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Name1-[1-(4-but-2-ynoxyphenyl)sulfonylbutyl]-4-methylpiperazine
SMILESCC#CCOc1ccc(S(=O)(=O)C(CCC)N2CCN(C)CC2)cc1
InChIInChI=1S/C19H28N2O3S/c1-4-6-16-24-17-8-10-18(11-9-17)25(22,23)19(7-5-2)21-14-12-20(3)13-15-21/h8-11,19H,5,7,12-16H2,1-3H3
InChIKeyIUICCBSVDOLBFS-UHFFFAOYSA-N
XLogP2.24
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid
CID 57449387
ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-3-methylbutanoate
CID 11336677
ethyl 2-(1-acetylpiperidin-4-yl)-2-(4-but-2-ynoxyphenyl)sulfonylacetate
CID 11750539
(2R)-2-(4-but-2-ynoxyphenyl)sulfonyloctanoic acid
CID 129382603
4-but-2-ynoxybenzenesulfonyl chloride
CID 11195928
ethyl 2-(4-but-2-ynoxyphenyl)sulfonyl-2-phenylacetate
CID 11152965
2-(4-but-2-ynoxyphenyl)sulfonyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]butanoic acid
CID 22634083
6-bromo-2-[(4-but-2-ynoxyphenyl)sulfonyl-methylamino]-N-hydroxy-3-(4-methylpiperazin-1-yl)benzamide
CID 44564406
4-but-2-ynoxy-N-(1-hydroxypropan-2-yl)-N-methylbenzenesulfonamide
CID 18357026
4-(4-but-2-ynoxyphenyl)sulfonyl-N-hydroxy-1-pentan-3-ylpiperidine-4-carboxamide
CID 54108312
(2R)-2-[(4-but-2-ynoxyphenyl)sulfonyl-propylamino]-3-methylbutanoic acid
CID 141027126
ethyl 1-(4-but-2-ynoxyphenyl)sulfonyl-4-(methylcarbamoyl)piperazine-2-carboxylate
CID 142651618

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-but-2-ynoxyphenyl)sulfonylbutyl]-4-methylpiperazine?
The IUPAC name of 1-[1-(4-but-2-ynoxyphenyl)sulfonylbutyl]-4-methylpiperazine (CID 173252745) is 1-[1-(4-but-2-ynoxyphenyl)sulfonylbutyl]-4-methylpiperazine.
What is the SMILES notation for 1-[1-(4-but-2-ynoxyphenyl)sulfonylbutyl]-4-methylpiperazine?
The canonical SMILES for 1-[1-(4-but-2-ynoxyphenyl)sulfonylbutyl]-4-methylpiperazine is CC#CCOc1ccc(S(=O)(=O)C(CCC)N2CCN(C)CC2)cc1.
What is the InChIKey of 1-[1-(4-but-2-ynoxyphenyl)sulfonylbutyl]-4-methylpiperazine?
The InChIKey is IUICCBSVDOLBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-4-6-16-24-17-8-10-18(11-9-17)25(22,23)19(7-5-2)21-14-12-20(3)13-15-21/h8-11,19H,5,7,12-16H2,1-3H3.
What are the key properties of 1-[1-(4-but-2-ynoxyphenyl)sulfonylbutyl]-4-methylpiperazine?
1-[1-(4-but-2-ynoxyphenyl)sulfonylbutyl]-4-methylpiperazine has a molecular weight of 364.51 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-but-2-ynoxyphenyl)sulfonylbutyl]-4-methylpiperazine is sourced from PubChem (CID 173252745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).