N-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propane-1-sulfonamide

C27H45BrN2O3S — CID 91017592

IUPACN-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CCC(CCCN2CCC(Cc3cc(OC(C)C)ccc3Br)CC2)CC1
InChIInChI=1S/C27H45BrN2O3S/c1-4-18-34(31,32)29-25-9-7-22(8-10-25)6-5-15-30-16-13-23(14-17-30)19-24-20-26(33-21(2)3)11-12-27(24)28/h11-12,20-23,25,29H,4-10,13-19H2,1-3H3
InChIKeyBSYYAGPCSKJIEC-UHFFFAOYSA-N
MW557.64 g/mol
LogP6.16
Rot. Bonds12

About N-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propane-1-sulfonamide

N-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propane-1-sulfonamide (PubChem CID 91017592) has the molecular formula C27H45BrN2O3S and a molecular weight of 557.64 g/mol. Its IUPAC name is N-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propane-1-sulfonamide
PubChem CID91017592
Molecular FormulaC27H45BrN2O3S
Molecular Weight557.64 g/mol
Exact Mass556.23
IUPAC NameN-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NC1CCC(CCCN2CCC(Cc3cc(OC(C)C)ccc3Br)CC2)CC1
InChIInChI=1S/C27H45BrN2O3S/c1-4-18-34(31,32)29-25-9-7-22(8-10-25)6-5-15-30-16-13-23(14-17-30)19-24-20-26(33-21(2)3)11-12-27(24)28/h11-12,20-23,25,29H,4-10,13-19H2,1-3H3
InChIKeyBSYYAGPCSKJIEC-UHFFFAOYSA-N
XLogP6.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.64
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propane-1-sulfonamide?
The IUPAC name of N-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propane-1-sulfonamide (CID 91017592) is N-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propane-1-sulfonamide.
What is the SMILES notation for N-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propane-1-sulfonamide?
The canonical SMILES for N-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propane-1-sulfonamide is CCCS(=O)(=O)NC1CCC(CCCN2CCC(Cc3cc(OC(C)C)ccc3Br)CC2)CC1.
What is the InChIKey of N-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propane-1-sulfonamide?
The InChIKey is BSYYAGPCSKJIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45BrN2O3S/c1-4-18-34(31,32)29-25-9-7-22(8-10-25)6-5-15-30-16-13-23(14-17-30)19-24-20-26(33-21(2)3)11-12-27(24)28/h11-12,20-23,25,29H,4-10,13-19H2,1-3H3.
What are the key properties of N-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propane-1-sulfonamide?
N-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propane-1-sulfonamide has a molecular weight of 557.64 g/mol, XLogP of 6.16, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-[(2-bromo-5-propan-2-yloxyphenyl)methyl]piperidin-1-yl]propyl]cyclohexyl]propane-1-sulfonamide is sourced from PubChem (CID 91017592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).