methyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzoate

C18H19N3O6S — CID 3597986

IUPACmethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O6S/c1-27-18(22)14-7-8-16(17(13-14)21(23)24)19-9-11-20(12-10-19)28(25,26)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3
InChIKeyXMRZQULVLRGVHY-UHFFFAOYSA-N
MW405.43 g/mol
LogP1.89
Rot. Bonds5

About methyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzoate

methyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzoate (PubChem CID 3597986) has the molecular formula C18H19N3O6S and a molecular weight of 405.43 g/mol. Its IUPAC name is methyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzoate
PubChem CID3597986
Molecular FormulaC18H19N3O6S
Molecular Weight405.43 g/mol
Exact Mass405.10
IUPAC Namemethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O6S/c1-27-18(22)14-7-8-16(17(13-14)21(23)24)19-9-11-20(12-10-19)28(25,26)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3
InChIKeyXMRZQULVLRGVHY-UHFFFAOYSA-N
XLogP1.89
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 51.89
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzoate?
The IUPAC name of methyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzoate (CID 3597986) is methyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzoate is COC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzoate?
The InChIKey is XMRZQULVLRGVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6S/c1-27-18(22)14-7-8-16(17(13-14)21(23)24)19-9-11-20(12-10-19)28(25,26)15-5-3-2-4-6-15/h2-8,13H,9-12H2,1H3.
What are the key properties of methyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzoate?
methyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzoate has a molecular weight of 405.43 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(benzenesulfonyl)piperazin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 3597986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).