(4-cyclohexylpiperazin-4-ium-1-yl)-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone

C23H31N2O5S+ — CID 3593870

IUPAC(4-cyclohexylpiperazin-4-ium-1-yl)-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone
SMILESCOc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CC[NH+](C4CCCCC4)CC3)o2)cc1
InChIInChI=1S/C23H30N2O5S/c1-29-19-7-10-21(11-8-19)31(27,28)17-20-9-12-22(30-20)23(26)25-15-13-24(14-16-25)18-5-3-2-4-6-18/h7-12,18H,2-6,13-17H2,1H3/p+1
InChIKeyWFKRHGQRBKQHPT-UHFFFAOYSA-O
MW447.58 g/mol
LogP1.94
Rot. Bonds6

About (4-cyclohexylpiperazin-4-ium-1-yl)-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone

(4-cyclohexylpiperazin-4-ium-1-yl)-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone (PubChem CID 3593870) has the molecular formula C23H31N2O5S+ and a molecular weight of 447.58 g/mol. Its IUPAC name is (4-cyclohexylpiperazin-4-ium-1-yl)-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone.

Molecular Properties

Compound Name(4-cyclohexylpiperazin-4-ium-1-yl)-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone
PubChem CID3593870
Molecular FormulaC23H31N2O5S+
Molecular Weight447.58 g/mol
Exact Mass447.19
IUPAC Name(4-cyclohexylpiperazin-4-ium-1-yl)-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone
SMILESCOc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CC[NH+](C4CCCCC4)CC3)o2)cc1
InChIInChI=1S/C23H30N2O5S/c1-29-19-7-10-21(11-8-19)31(27,28)17-20-9-12-22(30-20)23(26)25-15-13-24(14-16-25)18-5-3-2-4-6-18/h7-12,18H,2-6,13-17H2,1H3/p+1
InChIKeyWFKRHGQRBKQHPT-UHFFFAOYSA-O
XLogP1.94
TPSA81.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-cyclohexylpiperazin-4-ium-1-yl)-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone with MolForge

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Related Compounds

[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 5307714
[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-(4-cyclohexylpiperazin-1-yl)methanone
CID 3593661
azepan-1-yl-[5-(benzenesulfonylmethyl)furan-2-yl]methanone
CID 4790235
[5-(benzenesulfonylmethyl)furan-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 38573978
[5-[(4-bromophenyl)sulfonylmethyl]furan-2-yl]-morpholin-4-ylmethanone
CID 5307553
[4-(4-methoxyphenyl)piperazin-1-yl]-[5-(piperidin-1-ylmethyl)furan-2-yl]methanone
CID 35333195
[5-(benzenesulfonylmethyl)furan-2-yl]-[4-(2,4,6-trimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 42280815
[5-(benzenesulfonylmethyl)furan-2-yl]-(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 102554617
5-[(4-bromophenyl)sulfonylmethyl]-N-[(4-methoxyphenyl)methyl]furan-2-carboxamide
CID 3593665
[5-[(2-methoxyphenyl)sulfonylmethyl]furan-2-yl]-morpholin-4-ylmethanone
CID 5308528
[5-[(2-methylphenyl)sulfonylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 20859632
[5-(benzenesulfonylmethyl)furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26865488

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylpiperazin-4-ium-1-yl)-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone?
The IUPAC name of (4-cyclohexylpiperazin-4-ium-1-yl)-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone (CID 3593870) is (4-cyclohexylpiperazin-4-ium-1-yl)-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone.
What is the SMILES notation for (4-cyclohexylpiperazin-4-ium-1-yl)-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone?
The canonical SMILES for (4-cyclohexylpiperazin-4-ium-1-yl)-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone is COc1ccc(S(=O)(=O)Cc2ccc(C(=O)N3CC[NH+](C4CCCCC4)CC3)o2)cc1.
What is the InChIKey of (4-cyclohexylpiperazin-4-ium-1-yl)-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone?
The InChIKey is WFKRHGQRBKQHPT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30N2O5S/c1-29-19-7-10-21(11-8-19)31(27,28)17-20-9-12-22(30-20)23(26)25-15-13-24(14-16-25)18-5-3-2-4-6-18/h7-12,18H,2-6,13-17H2,1H3/p+1.
What are the key properties of (4-cyclohexylpiperazin-4-ium-1-yl)-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone?
(4-cyclohexylpiperazin-4-ium-1-yl)-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone has a molecular weight of 447.58 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylpiperazin-4-ium-1-yl)-[5-[(4-methoxyphenyl)sulfonylmethyl]furan-2-yl]methanone is sourced from PubChem (CID 3593870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).