N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]methanesulfonamide;hydrochloride

C32H39ClN2O3S — CID 162664040

IUPACN-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)Nc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(C3CCN(C4CC4)CC3)cc2)cc1.Cl
InChIInChI=1S/C32H38N2O3S.ClH/c1-38(36,37)33-29-15-13-28(14-16-29)32(31(8-5-23-35)26-6-3-2-4-7-26)27-11-9-24(10-12-27)25-19-21-34(22-20-25)30-17-18-30;/h2-4,6-7,9-16,25,30,33,35H,5,8,17-23H2,1H3;1H/b32-31+;
InChIKeyDWNOTQJRGQWMAF-MRRLHAJBSA-N
MW567.20 g/mol
LogP6.55
Rot. Bonds10

About N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]methanesulfonamide;hydrochloride

N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]methanesulfonamide;hydrochloride (PubChem CID 162664040) has the molecular formula C32H39ClN2O3S and a molecular weight of 567.20 g/mol. Its IUPAC name is N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]methanesulfonamide;hydrochloride
PubChem CID162664040
Molecular FormulaC32H39ClN2O3S
Molecular Weight567.20 g/mol
Exact Mass566.24
IUPAC NameN-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]methanesulfonamide;hydrochloride
SMILESCS(=O)(=O)Nc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(C3CCN(C4CC4)CC3)cc2)cc1.Cl
InChIInChI=1S/C32H38N2O3S.ClH/c1-38(36,37)33-29-15-13-28(14-16-29)32(31(8-5-23-35)26-6-3-2-4-7-26)27-11-9-24(10-12-27)25-19-21-34(22-20-25)30-17-18-30;/h2-4,6-7,9-16,25,30,33,35H,5,8,17-23H2,1H3;1H/b32-31+;
InChIKeyDWNOTQJRGQWMAF-MRRLHAJBSA-N
XLogP6.55
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.20
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]methanesulfonamide;hydrochloride (CID 162664040) is N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]methanesulfonamide;hydrochloride is CS(=O)(=O)Nc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(C3CCN(C4CC4)CC3)cc2)cc1.Cl.
What is the InChIKey of N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]methanesulfonamide;hydrochloride?
The InChIKey is DWNOTQJRGQWMAF-MRRLHAJBSA-N. The full InChI is InChI=1S/C32H38N2O3S.ClH/c1-38(36,37)33-29-15-13-28(14-16-29)32(31(8-5-23-35)26-6-3-2-4-7-26)27-11-9-24(10-12-27)25-19-21-34(22-20-25)30-17-18-30;/h2-4,6-7,9-16,25,30,33,35H,5,8,17-23H2,1H3;1H/b32-31+;.
What are the key properties of N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]methanesulfonamide;hydrochloride?
N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]methanesulfonamide;hydrochloride has a molecular weight of 567.20 g/mol, XLogP of 6.55, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 162664040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).