N-[2-[3-[4-[phenyl(pyridin-4-yl)methoxy]piperidin-1-yl]propoxy]phenyl]methanesulfonamide

C27H33N3O4S — CID 19776705

IUPACN-[2-[3-[4-[phenyl(pyridin-4-yl)methoxy]piperidin-1-yl]propoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1OCCCN1CCC(OC(c2ccccc2)c2ccncc2)CC1
InChIInChI=1S/C27H33N3O4S/c1-35(31,32)29-25-10-5-6-11-26(25)33-21-7-18-30-19-14-24(15-20-30)34-27(22-8-3-2-4-9-22)23-12-16-28-17-13-23/h2-6,8-13,16-17,24,27,29H,7,14-15,18-21H2,1H3
InChIKeyICZXQQLQKGEBDY-UHFFFAOYSA-N
MW495.65 g/mol
LogP4.49
Rot. Bonds11

About N-[2-[3-[4-[phenyl(pyridin-4-yl)methoxy]piperidin-1-yl]propoxy]phenyl]methanesulfonamide

N-[2-[3-[4-[phenyl(pyridin-4-yl)methoxy]piperidin-1-yl]propoxy]phenyl]methanesulfonamide (PubChem CID 19776705) has the molecular formula C27H33N3O4S and a molecular weight of 495.65 g/mol. Its IUPAC name is N-[2-[3-[4-[phenyl(pyridin-4-yl)methoxy]piperidin-1-yl]propoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-[4-[phenyl(pyridin-4-yl)methoxy]piperidin-1-yl]propoxy]phenyl]methanesulfonamide
PubChem CID19776705
Molecular FormulaC27H33N3O4S
Molecular Weight495.65 g/mol
Exact Mass495.22
IUPAC NameN-[2-[3-[4-[phenyl(pyridin-4-yl)methoxy]piperidin-1-yl]propoxy]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccccc1OCCCN1CCC(OC(c2ccccc2)c2ccncc2)CC1
InChIInChI=1S/C27H33N3O4S/c1-35(31,32)29-25-10-5-6-11-26(25)33-21-7-18-30-19-14-24(15-20-30)34-27(22-8-3-2-4-9-22)23-12-16-28-17-13-23/h2-6,8-13,16-17,24,27,29H,7,14-15,18-21H2,1H3
InChIKeyICZXQQLQKGEBDY-UHFFFAOYSA-N
XLogP4.49
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[4-[phenyl(pyridin-4-yl)methoxy]piperidin-1-yl]propoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[2-[3-[4-[phenyl(pyridin-4-yl)methoxy]piperidin-1-yl]propoxy]phenyl]methanesulfonamide (CID 19776705) is N-[2-[3-[4-[phenyl(pyridin-4-yl)methoxy]piperidin-1-yl]propoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[3-[4-[phenyl(pyridin-4-yl)methoxy]piperidin-1-yl]propoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[2-[3-[4-[phenyl(pyridin-4-yl)methoxy]piperidin-1-yl]propoxy]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccccc1OCCCN1CCC(OC(c2ccccc2)c2ccncc2)CC1.
What is the InChIKey of N-[2-[3-[4-[phenyl(pyridin-4-yl)methoxy]piperidin-1-yl]propoxy]phenyl]methanesulfonamide?
The InChIKey is ICZXQQLQKGEBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4S/c1-35(31,32)29-25-10-5-6-11-26(25)33-21-7-18-30-19-14-24(15-20-30)34-27(22-8-3-2-4-9-22)23-12-16-28-17-13-23/h2-6,8-13,16-17,24,27,29H,7,14-15,18-21H2,1H3.
What are the key properties of N-[2-[3-[4-[phenyl(pyridin-4-yl)methoxy]piperidin-1-yl]propoxy]phenyl]methanesulfonamide?
N-[2-[3-[4-[phenyl(pyridin-4-yl)methoxy]piperidin-1-yl]propoxy]phenyl]methanesulfonamide has a molecular weight of 495.65 g/mol, XLogP of 4.49, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[4-[phenyl(pyridin-4-yl)methoxy]piperidin-1-yl]propoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 19776705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).