2-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline

C25H26N4O4S — CID 2906636

IUPAC2-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1N1CCc2ccccc2C1
InChIInChI=1S/C25H26N4O4S/c30-29(31)24-11-10-22(18-25(24)27-13-12-20-6-4-5-7-21(20)19-27)26-14-16-28(17-15-26)34(32,33)23-8-2-1-3-9-23/h1-11,18H,12-17,19H2
InChIKeySDJNQWDTASSSCU-UHFFFAOYSA-N
MW478.57 g/mol
LogP3.67
Rot. Bonds5

About 2-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline

2-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 2906636) has the molecular formula C25H26N4O4S and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline
PubChem CID2906636
Molecular FormulaC25H26N4O4S
Molecular Weight478.57 g/mol
Exact Mass478.17
IUPAC Name2-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline
SMILESO=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1N1CCc2ccccc2C1
InChIInChI=1S/C25H26N4O4S/c30-29(31)24-11-10-22(18-25(24)27-13-12-20-6-4-5-7-21(20)19-27)26-14-16-28(17-15-26)34(32,33)23-8-2-1-3-9-23/h1-11,18H,12-17,19H2
InChIKeySDJNQWDTASSSCU-UHFFFAOYSA-N
XLogP3.67
TPSA87.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 53.67
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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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline (CID 2906636) is 2-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline is O=[N+]([O-])c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1N1CCc2ccccc2C1.
What is the InChIKey of 2-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is SDJNQWDTASSSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O4S/c30-29(31)24-11-10-22(18-25(24)27-13-12-20-6-4-5-7-21(20)19-27)26-14-16-28(17-15-26)34(32,33)23-8-2-1-3-9-23/h1-11,18H,12-17,19H2.
What are the key properties of 2-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline?
2-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 478.57 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitrophenyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 2906636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).