4-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid

C26H26N2O7S — CID 165470136

IUPAC4-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)c1C(=O)O
InChIInChI=1S/C26H26N2O7S/c1-16-23(25(29)30)24(17(2)35-16)36(32,33)28-13-11-27(12-14-28)26(31)34-15-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-10,22H,11-15H2,1-2H3,(H,29,30)
InChIKeyVDNXHPLUKUDIQG-UHFFFAOYSA-N
MW510.57 g/mol
LogP3.85
Rot. Bonds5

About 4-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid

4-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid (PubChem CID 165470136) has the molecular formula C26H26N2O7S and a molecular weight of 510.57 g/mol. Its IUPAC name is 4-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name4-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid
PubChem CID165470136
Molecular FormulaC26H26N2O7S
Molecular Weight510.57 g/mol
Exact Mass510.15
IUPAC Name4-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid
SMILESCc1oc(C)c(S(=O)(=O)N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)c1C(=O)O
InChIInChI=1S/C26H26N2O7S/c1-16-23(25(29)30)24(17(2)35-16)36(32,33)28-13-11-27(12-14-28)26(31)34-15-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-10,22H,11-15H2,1-2H3,(H,29,30)
InChIKeyVDNXHPLUKUDIQG-UHFFFAOYSA-N
XLogP3.85
TPSA117.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid with MolForge

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Related Compounds

4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
2,5-dimethyl-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylsulfonyl)furan-3-carboxylic acid
CID 99530360
9H-fluoren-9-ylmethyl 4-(hydroxymethyl)piperidine-1-carboxylate
CID 63310303
(2S)-2-amino-2-[[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 139211173
2-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]propanoic acid
CID 63310757
9H-fluoren-9-ylmethyl 4-benzylpiperidine-1-carboxylate
CID 102221470
4-(azocan-1-ylsulfonyl)-2,5-dimethylfuran-3-carboxylic acid
CID 43319930
9H-fluoren-9-ylmethyl 4-[3-(1-methylpiperidin-4-yl)propyl]piperidine-1-carboxylate
CID 139393952
3-[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]-3,3-difluoropropanoic acid
CID 167724441
9H-fluoren-9-ylmethyl 4-carbonochloridoylpiperidine-1-carboxylate
CID 86647451
[1-(9H-fluoren-9-ylmethoxycarbonyl)piperidin-4-yl]methylazanium
CID 7010657

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid?
The IUPAC name of 4-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid (CID 165470136) is 4-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid.
What is the SMILES notation for 4-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid?
The canonical SMILES for 4-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid is Cc1oc(C)c(S(=O)(=O)N2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)c1C(=O)O.
What is the InChIKey of 4-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid?
The InChIKey is VDNXHPLUKUDIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O7S/c1-16-23(25(29)30)24(17(2)35-16)36(32,33)28-13-11-27(12-14-28)26(31)34-15-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-10,22H,11-15H2,1-2H3,(H,29,30).
What are the key properties of 4-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid?
4-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid has a molecular weight of 510.57 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]sulfonyl-2,5-dimethylfuran-3-carboxylic acid is sourced from PubChem (CID 165470136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).