N-[3-(4-benzylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-bromobenzenesulfonamide

C28H25BrN2O4S — CID 1399357

IUPACN-[3-(4-benzylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-bromobenzenesulfonamide
SMILESO=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C(N2CCC(Cc3ccccc3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C28H25BrN2O4S/c29-21-10-12-22(13-11-21)36(34,35)30-25-26(28(33)24-9-5-4-8-23(24)27(25)32)31-16-14-20(15-17-31)18-19-6-2-1-3-7-19/h1-13,20,30H,14-18H2
InChIKeyLTJMIQKKQFDDHC-UHFFFAOYSA-N
MW565.49 g/mol
LogP4.97
Rot. Bonds6

About N-[3-(4-benzylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-bromobenzenesulfonamide

N-[3-(4-benzylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-bromobenzenesulfonamide (PubChem CID 1399357) has the molecular formula C28H25BrN2O4S and a molecular weight of 565.49 g/mol. Its IUPAC name is N-[3-(4-benzylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-bromobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-benzylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-bromobenzenesulfonamide
PubChem CID1399357
Molecular FormulaC28H25BrN2O4S
Molecular Weight565.49 g/mol
Exact Mass564.07
IUPAC NameN-[3-(4-benzylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-bromobenzenesulfonamide
SMILESO=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C(N2CCC(Cc3ccccc3)CC2)C(=O)c2ccccc21
InChIInChI=1S/C28H25BrN2O4S/c29-21-10-12-22(13-11-21)36(34,35)30-25-26(28(33)24-9-5-4-8-23(24)27(25)32)31-16-14-20(15-17-31)18-19-6-2-1-3-7-19/h1-13,20,30H,14-18H2
InChIKeyLTJMIQKKQFDDHC-UHFFFAOYSA-N
XLogP4.97
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.49
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-bromobenzenesulfonamide?
The IUPAC name of N-[3-(4-benzylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-bromobenzenesulfonamide (CID 1399357) is N-[3-(4-benzylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-bromobenzenesulfonamide.
What is the SMILES notation for N-[3-(4-benzylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-bromobenzenesulfonamide?
The canonical SMILES for N-[3-(4-benzylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-bromobenzenesulfonamide is O=C1C(NS(=O)(=O)c2ccc(Br)cc2)=C(N2CCC(Cc3ccccc3)CC2)C(=O)c2ccccc21.
What is the InChIKey of N-[3-(4-benzylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-bromobenzenesulfonamide?
The InChIKey is LTJMIQKKQFDDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BrN2O4S/c29-21-10-12-22(13-11-21)36(34,35)30-25-26(28(33)24-9-5-4-8-23(24)27(25)32)31-16-14-20(15-17-31)18-19-6-2-1-3-7-19/h1-13,20,30H,14-18H2.
What are the key properties of N-[3-(4-benzylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-bromobenzenesulfonamide?
N-[3-(4-benzylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-bromobenzenesulfonamide has a molecular weight of 565.49 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperidin-1-yl)-1,4-dioxonaphthalen-2-yl]-4-bromobenzenesulfonamide is sourced from PubChem (CID 1399357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).