N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]ethanesulfonamide

C19H28N3O4S+ — CID 7163138

IUPACN-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C19H27N3O4S/c1-3-27(23,24)20-15-18(19-5-4-14-26-19)22-12-10-21(11-13-22)16-6-8-17(25-2)9-7-16/h4-9,14,18,20H,3,10-13,15H2,1-2H3/p+1/t18-/m1/s1
InChIKeyVGXPVLWMANZVHD-GOSISDBHSA-O
MW394.52 g/mol
LogP0.67
Rot. Bonds8

About N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]ethanesulfonamide

N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]ethanesulfonamide (PubChem CID 7163138) has the molecular formula C19H28N3O4S+ and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]ethanesulfonamide
PubChem CID7163138
Molecular FormulaC19H28N3O4S+
Molecular Weight394.52 g/mol
Exact Mass394.18
IUPAC NameN-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C19H27N3O4S/c1-3-27(23,24)20-15-18(19-5-4-14-26-19)22-12-10-21(11-13-22)16-6-8-17(25-2)9-7-16/h4-9,14,18,20H,3,10-13,15H2,1-2H3/p+1/t18-/m1/s1
InChIKeyVGXPVLWMANZVHD-GOSISDBHSA-O
XLogP0.67
TPSA76.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-methylpropanamide
CID 7163086
N-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide
CID 7163040
N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]thiophene-2-carboxamide
CID 7163050
N-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-yl]-2-(furan-2-yl)ethyl]ethanesulfonamide
CID 7163127
N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(2-methylpropyl)oxamide
CID 7162730
4-bromo-N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 27443408
2,5-difluoro-N-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]benzenesulfonamide
CID 27443402
N-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-2-phenoxyacetamide
CID 7162808
N'-[(2R)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-N-(2-hydroxyethyl)oxamide
CID 7162812
N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(3-methylbutyl)oxamide
CID 7162604
1-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]butyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 7389350
N-[2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-4-nitrobenzenesulfonamide
CID 43971497

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]ethanesulfonamide?
The IUPAC name of N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]ethanesulfonamide (CID 7163138) is N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]ethanesulfonamide.
What is the SMILES notation for N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]ethanesulfonamide?
The canonical SMILES for N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]ethanesulfonamide is CCS(=O)(=O)NC[C@H](c1ccco1)[NH+]1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]ethanesulfonamide?
The InChIKey is VGXPVLWMANZVHD-GOSISDBHSA-O. The full InChI is InChI=1S/C19H27N3O4S/c1-3-27(23,24)20-15-18(19-5-4-14-26-19)22-12-10-21(11-13-22)16-6-8-17(25-2)9-7-16/h4-9,14,18,20H,3,10-13,15H2,1-2H3/p+1/t18-/m1/s1.
What are the key properties of N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]ethanesulfonamide?
N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]ethanesulfonamide has a molecular weight of 394.52 g/mol, XLogP of 0.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]ethanesulfonamide is sourced from PubChem (CID 7163138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).