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

C34H41ClN2O3S — CID 162661738

IUPACN-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]cyclopropanesulfonamide;hydrochloride
SMILESCl.O=S(=O)(Nc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(C3CCN(C4CC4)CC3)cc2)cc1)C1CC1
InChIInChI=1S/C34H40N2O3S.ClH/c37-24-4-7-33(27-5-2-1-3-6-27)34(29-12-14-30(15-13-29)35-40(38,39)32-18-19-32)28-10-8-25(9-11-28)26-20-22-36(23-21-26)31-16-17-31;/h1-3,5-6,8-15,26,31-32,35,37H,4,7,16-24H2;1H/b34-33+;
InChIKeyBKPHFQDGOIKFSC-GGTLNOMSSA-N
MW593.23 g/mol
LogP7.09
Rot. Bonds11

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

N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]cyclopropanesulfonamide;hydrochloride (PubChem CID 162661738) has the molecular formula C34H41ClN2O3S and a molecular weight of 593.23 g/mol. Its IUPAC name is N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]cyclopropanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]cyclopropanesulfonamide;hydrochloride
PubChem CID162661738
Molecular FormulaC34H41ClN2O3S
Molecular Weight593.23 g/mol
Exact Mass592.25
IUPAC NameN-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]cyclopropanesulfonamide;hydrochloride
SMILESCl.O=S(=O)(Nc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(C3CCN(C4CC4)CC3)cc2)cc1)C1CC1
InChIInChI=1S/C34H40N2O3S.ClH/c37-24-4-7-33(27-5-2-1-3-6-27)34(29-12-14-30(15-13-29)35-40(38,39)32-18-19-32)28-10-8-25(9-11-28)26-20-22-36(23-21-26)31-16-17-31;/h1-3,5-6,8-15,26,31-32,35,37H,4,7,16-24H2;1H/b34-33+;
InChIKeyBKPHFQDGOIKFSC-GGTLNOMSSA-N
XLogP7.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.23
LogP ≤ 57.09
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]cyclopropanesulfonamide;hydrochloride?
The IUPAC name of N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]cyclopropanesulfonamide;hydrochloride (CID 162661738) is N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]cyclopropanesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]cyclopropanesulfonamide;hydrochloride?
The canonical SMILES for N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]cyclopropanesulfonamide;hydrochloride is Cl.O=S(=O)(Nc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(C3CCN(C4CC4)CC3)cc2)cc1)C1CC1.
What is the InChIKey of N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]cyclopropanesulfonamide;hydrochloride?
The InChIKey is BKPHFQDGOIKFSC-GGTLNOMSSA-N. The full InChI is InChI=1S/C34H40N2O3S.ClH/c37-24-4-7-33(27-5-2-1-3-6-27)34(29-12-14-30(15-13-29)35-40(38,39)32-18-19-32)28-10-8-25(9-11-28)26-20-22-36(23-21-26)31-16-17-31;/h1-3,5-6,8-15,26,31-32,35,37H,4,7,16-24H2;1H/b34-33+;.
What are the key properties of N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]cyclopropanesulfonamide;hydrochloride?
N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]cyclopropanesulfonamide;hydrochloride has a molecular weight of 593.23 g/mol, XLogP of 7.09, 11 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]cyclopropanesulfonamide;hydrochloride is sourced from PubChem (CID 162661738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).