1-(2,3-dihydro-1H-inden-1-yl)-4-(3-nitrophenyl)sulfonylpiperazine

C19H21N3O4S — CID 110399892

IUPAC1-(2,3-dihydro-1H-inden-1-yl)-4-(3-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(C3CCc4ccccc43)CC2)c1
InChIInChI=1S/C19H21N3O4S/c23-22(24)16-5-3-6-17(14-16)27(25,26)21-12-10-20(11-13-21)19-9-8-15-4-1-2-7-18(15)19/h1-7,14,19H,8-13H2
InChIKeyQKUJFCPINFFYJI-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.59
Rot. Bonds4

About 1-(2,3-dihydro-1H-inden-1-yl)-4-(3-nitrophenyl)sulfonylpiperazine

1-(2,3-dihydro-1H-inden-1-yl)-4-(3-nitrophenyl)sulfonylpiperazine (PubChem CID 110399892) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-1-yl)-4-(3-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-1-yl)-4-(3-nitrophenyl)sulfonylpiperazine
PubChem CID110399892
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name1-(2,3-dihydro-1H-inden-1-yl)-4-(3-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(C3CCc4ccccc43)CC2)c1
InChIInChI=1S/C19H21N3O4S/c23-22(24)16-5-3-6-17(14-16)27(25,26)21-12-10-20(11-13-21)19-9-8-15-4-1-2-7-18(15)19/h1-7,14,19H,8-13H2
InChIKeyQKUJFCPINFFYJI-UHFFFAOYSA-N
XLogP2.59
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(3-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 120998710
4,4-dimethyl-1-(3-nitrophenyl)sulfonylpiperidine
CID 110738697
1-methyl-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7324404
1-(4-nitrophenyl)-4-(3-nitrophenyl)sulfonylpiperazine
CID 19682752
1-(2-chlorophenyl)sulfonyl-4-(2,3-dihydro-1H-inden-1-yl)piperazine
CID 110399891
2-(3-nitrophenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 110867940
cyclobutyl-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 8924343
1-(3-nitrophenyl)sulfonyl-2,3-dihydroindole
CID 2952438
4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 5301615
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-nitrophenyl)sulfonylpiperazine
CID 19684836
2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-2-phenylacetamide
CID 55491055
2-(3-nitrophenyl)sulfonyl-1-thiophen-3-yl-3,4-dihydro-1H-isoquinoline
CID 5263920

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-1-yl)-4-(3-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-(2,3-dihydro-1H-inden-1-yl)-4-(3-nitrophenyl)sulfonylpiperazine (CID 110399892) is 1-(2,3-dihydro-1H-inden-1-yl)-4-(3-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-1-yl)-4-(3-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-1-yl)-4-(3-nitrophenyl)sulfonylpiperazine is O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(C3CCc4ccccc43)CC2)c1.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-1-yl)-4-(3-nitrophenyl)sulfonylpiperazine?
The InChIKey is QKUJFCPINFFYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c23-22(24)16-5-3-6-17(14-16)27(25,26)21-12-10-20(11-13-21)19-9-8-15-4-1-2-7-18(15)19/h1-7,14,19H,8-13H2.
What are the key properties of 1-(2,3-dihydro-1H-inden-1-yl)-4-(3-nitrophenyl)sulfonylpiperazine?
1-(2,3-dihydro-1H-inden-1-yl)-4-(3-nitrophenyl)sulfonylpiperazine has a molecular weight of 387.46 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-1-yl)-4-(3-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 110399892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).