1-[4-[2-(furan-2-yl)-4-methylpiperidin-1-yl]-3-nitrophenyl]sulfonyl-4-methylpiperazine

C21H28N4O5S — CID 133334681

IUPAC1-[4-[2-(furan-2-yl)-4-methylpiperidin-1-yl]-3-nitrophenyl]sulfonyl-4-methylpiperazine
SMILESCC1CCN(c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])C(c2ccco2)C1
InChIInChI=1S/C21H28N4O5S/c1-16-7-8-24(20(14-16)21-4-3-13-30-21)18-6-5-17(15-19(18)25(26)27)31(28,29)23-11-9-22(2)10-12-23/h3-6,13,15-16,20H,7-12,14H2,1-2H3
InChIKeyHFVJPDBEOPVSJI-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.10
Rot. Bonds5

About 1-[4-[2-(furan-2-yl)-4-methylpiperidin-1-yl]-3-nitrophenyl]sulfonyl-4-methylpiperazine

1-[4-[2-(furan-2-yl)-4-methylpiperidin-1-yl]-3-nitrophenyl]sulfonyl-4-methylpiperazine (PubChem CID 133334681) has the molecular formula C21H28N4O5S and a molecular weight of 448.55 g/mol. Its IUPAC name is 1-[4-[2-(furan-2-yl)-4-methylpiperidin-1-yl]-3-nitrophenyl]sulfonyl-4-methylpiperazine.

Molecular Properties

Compound Name1-[4-[2-(furan-2-yl)-4-methylpiperidin-1-yl]-3-nitrophenyl]sulfonyl-4-methylpiperazine
PubChem CID133334681
Molecular FormulaC21H28N4O5S
Molecular Weight448.55 g/mol
Exact Mass448.18
IUPAC Name1-[4-[2-(furan-2-yl)-4-methylpiperidin-1-yl]-3-nitrophenyl]sulfonyl-4-methylpiperazine
SMILESCC1CCN(c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])C(c2ccco2)C1
InChIInChI=1S/C21H28N4O5S/c1-16-7-8-24(20(14-16)21-4-3-13-30-21)18-6-5-17(15-19(18)25(26)27)31(28,29)23-11-9-22(2)10-12-23/h3-6,13,15-16,20H,7-12,14H2,1-2H3
InChIKeyHFVJPDBEOPVSJI-UHFFFAOYSA-N
XLogP3.10
TPSA100.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-5-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine
CID 154749489
4-[2-(5-ethylfuran-2-yl)-4-methylpiperidin-1-yl]-3-nitrobenzenesulfonamide
CID 133332639
2-[2-(furan-2-yl)-4-methylpiperidin-1-yl]-5-nitropyridine
CID 133334695
(3S,5S)-5-(hydroxymethyl)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-3-ol
CID 98794924
2-[(2S)-1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]pyrrolidin-2-yl]-1,3-benzothiazole
CID 40943313
N,N-dimethyl-4-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 9280563
1-methyl-4-[4-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-3-nitrophenyl]sulfonylpiperazine
CID 133280068
1-[4-(furan-2-yl)phenyl]sulfonyl-4-methylpiperidine
CID 168527732
[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-3-yl]methanol
CID 42909709
N-[1-[4-(4-methylpiperazin-1-yl)sulfonyl-2-nitrophenyl]piperidin-4-yl]benzamide
CID 24587920
5-(4-methylpiperazin-1-yl)sulfonyl-2-nitroaniline
CID 82854410
1-(4-cyclopentylsulfanyl-3-nitrophenyl)sulfonyl-4-methylpiperazine
CID 7963566

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(furan-2-yl)-4-methylpiperidin-1-yl]-3-nitrophenyl]sulfonyl-4-methylpiperazine?
The IUPAC name of 1-[4-[2-(furan-2-yl)-4-methylpiperidin-1-yl]-3-nitrophenyl]sulfonyl-4-methylpiperazine (CID 133334681) is 1-[4-[2-(furan-2-yl)-4-methylpiperidin-1-yl]-3-nitrophenyl]sulfonyl-4-methylpiperazine.
What is the SMILES notation for 1-[4-[2-(furan-2-yl)-4-methylpiperidin-1-yl]-3-nitrophenyl]sulfonyl-4-methylpiperazine?
The canonical SMILES for 1-[4-[2-(furan-2-yl)-4-methylpiperidin-1-yl]-3-nitrophenyl]sulfonyl-4-methylpiperazine is CC1CCN(c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])C(c2ccco2)C1.
What is the InChIKey of 1-[4-[2-(furan-2-yl)-4-methylpiperidin-1-yl]-3-nitrophenyl]sulfonyl-4-methylpiperazine?
The InChIKey is HFVJPDBEOPVSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5S/c1-16-7-8-24(20(14-16)21-4-3-13-30-21)18-6-5-17(15-19(18)25(26)27)31(28,29)23-11-9-22(2)10-12-23/h3-6,13,15-16,20H,7-12,14H2,1-2H3.
What are the key properties of 1-[4-[2-(furan-2-yl)-4-methylpiperidin-1-yl]-3-nitrophenyl]sulfonyl-4-methylpiperazine?
1-[4-[2-(furan-2-yl)-4-methylpiperidin-1-yl]-3-nitrophenyl]sulfonyl-4-methylpiperazine has a molecular weight of 448.55 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(furan-2-yl)-4-methylpiperidin-1-yl]-3-nitrophenyl]sulfonyl-4-methylpiperazine is sourced from PubChem (CID 133334681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).