1-[4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine

C20H23N3O5S — CID 7963193

IUPAC1-[4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(Oc3ccc4c(c3)CCC4)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H23N3O5S/c1-21-9-11-22(12-10-21)29(26,27)18-7-8-20(19(14-18)23(24)25)28-17-6-5-15-3-2-4-16(15)13-17/h5-8,13-14H,2-4,9-12H2,1H3
InChIKeyQHGXABYDWOZJCH-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.81
Rot. Bonds5

About 1-[4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine

1-[4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine (PubChem CID 7963193) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine
PubChem CID7963193
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name1-[4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine
SMILESCN1CCN(S(=O)(=O)c2ccc(Oc3ccc4c(c3)CCC4)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H23N3O5S/c1-21-9-11-22(12-10-21)29(26,27)18-7-8-20(19(14-18)23(24)25)28-17-6-5-15-3-2-4-16(15)13-17/h5-8,13-14H,2-4,9-12H2,1H3
InChIKeyQHGXABYDWOZJCH-UHFFFAOYSA-N
XLogP2.81
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrophenyl]sulfonylmorpholine
CID 4789878
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-4-methylpiperazine
CID 32737600
1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]sulfonylpyrrolidine
CID 4811299
1-[4-(2-ethylphenoxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine
CID 9282388
1-[3-nitro-4-(4-propan-2-ylphenoxy)phenyl]sulfonylpyrrolidine
CID 9196126
1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]sulfonylpiperidine
CID 3652947
1-methyl-4-[4-(4-methylphenoxy)-3-nitrophenyl]sulfonylpiperazin-1-ium
CID 7860496
1-[3-nitro-4-(4-propoxyphenoxy)phenyl]sulfonylpyrrolidine
CID 9111025
1-[3-nitro-4-(3-phenoxyphenoxy)phenyl]sulfonylpiperidine
CID 3655786
1-(2,3-dihydro-1H-inden-5-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)propan-1-one
CID 4804836
4-(4-naphthalen-2-yloxy-3-nitrophenyl)sulfonylmorpholine
CID 9280495
(4-methoxy-3-nitrophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 25479814

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine?
The IUPAC name of 1-[4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine (CID 7963193) is 1-[4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine.
What is the SMILES notation for 1-[4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine?
The canonical SMILES for 1-[4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine is CN1CCN(S(=O)(=O)c2ccc(Oc3ccc4c(c3)CCC4)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine?
The InChIKey is QHGXABYDWOZJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-21-9-11-22(12-10-21)29(26,27)18-7-8-20(19(14-18)23(24)25)28-17-6-5-15-3-2-4-16(15)13-17/h5-8,13-14H,2-4,9-12H2,1H3.
What are the key properties of 1-[4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine?
1-[4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine has a molecular weight of 417.49 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1H-inden-5-yloxy)-3-nitrophenyl]sulfonyl-4-methylpiperazine is sourced from PubChem (CID 7963193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).