4-bromo-N-(4-bromophenyl)-3-piperidin-1-ylsulfonylbenzamide

C18H18Br2N2O3S — CID 1039736

IUPAC4-bromo-N-(4-bromophenyl)-3-piperidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1ccc(Br)cc1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C18H18Br2N2O3S/c19-14-5-7-15(8-6-14)21-18(23)13-4-9-16(20)17(12-13)26(24,25)22-10-2-1-3-11-22/h4-9,12H,1-3,10-11H2,(H,21,23)
InChIKeyYOPKMTSPZIUSQE-UHFFFAOYSA-N
MW502.23 g/mol
LogP4.64
Rot. Bonds4

About 4-bromo-N-(4-bromophenyl)-3-piperidin-1-ylsulfonylbenzamide

4-bromo-N-(4-bromophenyl)-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 1039736) has the molecular formula C18H18Br2N2O3S and a molecular weight of 502.23 g/mol. Its IUPAC name is 4-bromo-N-(4-bromophenyl)-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(4-bromophenyl)-3-piperidin-1-ylsulfonylbenzamide
PubChem CID1039736
Molecular FormulaC18H18Br2N2O3S
Molecular Weight502.23 g/mol
Exact Mass499.94
IUPAC Name4-bromo-N-(4-bromophenyl)-3-piperidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1ccc(Br)cc1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C18H18Br2N2O3S/c19-14-5-7-15(8-6-14)21-18(23)13-4-9-16(20)17(12-13)26(24,25)22-10-2-1-3-11-22/h4-9,12H,1-3,10-11H2,(H,21,23)
InChIKeyYOPKMTSPZIUSQE-UHFFFAOYSA-N
XLogP4.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.23
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-bromophenyl)-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of 4-bromo-N-(4-bromophenyl)-3-piperidin-1-ylsulfonylbenzamide (CID 1039736) is 4-bromo-N-(4-bromophenyl)-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for 4-bromo-N-(4-bromophenyl)-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for 4-bromo-N-(4-bromophenyl)-3-piperidin-1-ylsulfonylbenzamide is O=C(Nc1ccc(Br)cc1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of 4-bromo-N-(4-bromophenyl)-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is YOPKMTSPZIUSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2N2O3S/c19-14-5-7-15(8-6-14)21-18(23)13-4-9-16(20)17(12-13)26(24,25)22-10-2-1-3-11-22/h4-9,12H,1-3,10-11H2,(H,21,23).
What are the key properties of 4-bromo-N-(4-bromophenyl)-3-piperidin-1-ylsulfonylbenzamide?
4-bromo-N-(4-bromophenyl)-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 502.23 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-bromophenyl)-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 1039736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).