1-(4-methoxy-2-nitrophenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine

C21H25N3O5S — CID 2974685

IUPAC1-(4-methoxy-2-nitrophenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O5S/c1-29-18-7-9-20(21(15-18)24(25)26)22-10-12-23(13-11-22)30(27,28)19-8-6-16-4-2-3-5-17(16)14-19/h6-9,14-15H,2-5,10-13H2,1H3
InChIKeyFNKWINMDYOJBHR-UHFFFAOYSA-N
MW431.51 g/mol
LogP2.99
Rot. Bonds5

About 1-(4-methoxy-2-nitrophenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine

1-(4-methoxy-2-nitrophenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine (PubChem CID 2974685) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is 1-(4-methoxy-2-nitrophenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine.

Molecular Properties

Compound Name1-(4-methoxy-2-nitrophenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
PubChem CID2974685
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC Name1-(4-methoxy-2-nitrophenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
SMILESCOc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H25N3O5S/c1-29-18-7-9-20(21(15-18)24(25)26)22-10-12-23(13-11-22)30(27,28)19-8-6-16-4-2-3-5-17(16)14-19/h6-9,14-15H,2-5,10-13H2,1H3
InChIKeyFNKWINMDYOJBHR-UHFFFAOYSA-N
XLogP2.99
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 1-(4-methoxy-2-nitrophenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine?
The IUPAC name of 1-(4-methoxy-2-nitrophenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine (CID 2974685) is 1-(4-methoxy-2-nitrophenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine.
What is the SMILES notation for 1-(4-methoxy-2-nitrophenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine?
The canonical SMILES for 1-(4-methoxy-2-nitrophenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine is COc1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-methoxy-2-nitrophenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine?
The InChIKey is FNKWINMDYOJBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-29-18-7-9-20(21(15-18)24(25)26)22-10-12-23(13-11-22)30(27,28)19-8-6-16-4-2-3-5-17(16)14-19/h6-9,14-15H,2-5,10-13H2,1H3.
What are the key properties of 1-(4-methoxy-2-nitrophenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine?
1-(4-methoxy-2-nitrophenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine has a molecular weight of 431.51 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2-nitrophenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine is sourced from PubChem (CID 2974685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).