N-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide

C25H40BrN3O3S — CID 23029105

IUPACN-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide
SMILESCOc1ccc(Br)c(CC2CCN(CCC3CCC(NS(=O)(=O)N4CCCC4)CC3)CC2)c1
InChIInChI=1S/C25H40BrN3O3S/c1-32-24-8-9-25(26)22(19-24)18-21-11-16-28(17-12-21)15-10-20-4-6-23(7-5-20)27-33(30,31)29-13-2-3-14-29/h8-9,19-21,23,27H,2-7,10-18H2,1H3
InChIKeyZVAZWZIDNPWEHG-UHFFFAOYSA-N
MW542.58 g/mol
LogP4.59
Rot. Bonds9

About N-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide

N-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide (PubChem CID 23029105) has the molecular formula C25H40BrN3O3S and a molecular weight of 542.58 g/mol. Its IUPAC name is N-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide
PubChem CID23029105
Molecular FormulaC25H40BrN3O3S
Molecular Weight542.58 g/mol
Exact Mass541.20
IUPAC NameN-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide
SMILESCOc1ccc(Br)c(CC2CCN(CCC3CCC(NS(=O)(=O)N4CCCC4)CC3)CC2)c1
InChIInChI=1S/C25H40BrN3O3S/c1-32-24-8-9-25(26)22(19-24)18-21-11-16-28(17-12-21)15-10-20-4-6-23(7-5-20)27-33(30,31)29-13-2-3-14-29/h8-9,19-21,23,27H,2-7,10-18H2,1H3
InChIKeyZVAZWZIDNPWEHG-UHFFFAOYSA-N
XLogP4.59
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.58
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide?
The IUPAC name of N-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide (CID 23029105) is N-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide.
What is the SMILES notation for N-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide?
The canonical SMILES for N-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide is COc1ccc(Br)c(CC2CCN(CCC3CCC(NS(=O)(=O)N4CCCC4)CC3)CC2)c1.
What is the InChIKey of N-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide?
The InChIKey is ZVAZWZIDNPWEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40BrN3O3S/c1-32-24-8-9-25(26)22(19-24)18-21-11-16-28(17-12-21)15-10-20-4-6-23(7-5-20)27-33(30,31)29-13-2-3-14-29/h8-9,19-21,23,27H,2-7,10-18H2,1H3.
What are the key properties of N-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide?
N-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide has a molecular weight of 542.58 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperidin-1-yl]ethyl]cyclohexyl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 23029105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).