4-[2-[3-[2-(cyclopropylmethylsulfonyl)ethyl]phenyl]-3-phenylpropyl]morpholine;hydrochloride

C25H34ClNO3S — CID 161358433

IUPAC4-[2-[3-[2-(cyclopropylmethylsulfonyl)ethyl]phenyl]-3-phenylpropyl]morpholine;hydrochloride
SMILESCl.O=S(=O)(CCc1cccc(C(Cc2ccccc2)CN2CCOCC2)c1)CC1CC1
InChIInChI=1S/C25H33NO3S.ClH/c27-30(28,20-23-9-10-23)16-11-22-7-4-8-24(17-22)25(18-21-5-2-1-3-6-21)19-26-12-14-29-15-13-26;/h1-8,17,23,25H,9-16,18-20H2;1H
InChIKeyCNGYAFDRJBWYPZ-UHFFFAOYSA-N
MW464.07 g/mol
LogP4.13
Rot. Bonds10

About 4-[2-[3-[2-(cyclopropylmethylsulfonyl)ethyl]phenyl]-3-phenylpropyl]morpholine;hydrochloride

4-[2-[3-[2-(cyclopropylmethylsulfonyl)ethyl]phenyl]-3-phenylpropyl]morpholine;hydrochloride (PubChem CID 161358433) has the molecular formula C25H34ClNO3S and a molecular weight of 464.07 g/mol. Its IUPAC name is 4-[2-[3-[2-(cyclopropylmethylsulfonyl)ethyl]phenyl]-3-phenylpropyl]morpholine;hydrochloride.

Molecular Properties

Compound Name4-[2-[3-[2-(cyclopropylmethylsulfonyl)ethyl]phenyl]-3-phenylpropyl]morpholine;hydrochloride
PubChem CID161358433
Molecular FormulaC25H34ClNO3S
Molecular Weight464.07 g/mol
Exact Mass463.19
IUPAC Name4-[2-[3-[2-(cyclopropylmethylsulfonyl)ethyl]phenyl]-3-phenylpropyl]morpholine;hydrochloride
SMILESCl.O=S(=O)(CCc1cccc(C(Cc2ccccc2)CN2CCOCC2)c1)CC1CC1
InChIInChI=1S/C25H33NO3S.ClH/c27-30(28,20-23-9-10-23)16-11-22-7-4-8-24(17-22)25(18-21-5-2-1-3-6-21)19-26-12-14-29-15-13-26;/h1-8,17,23,25H,9-16,18-20H2;1H
InChIKeyCNGYAFDRJBWYPZ-UHFFFAOYSA-N
XLogP4.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.07
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[2-(cyclopropylmethylsulfonyl)ethyl]phenyl]-3-phenylpropyl]morpholine;hydrochloride?
The IUPAC name of 4-[2-[3-[2-(cyclopropylmethylsulfonyl)ethyl]phenyl]-3-phenylpropyl]morpholine;hydrochloride (CID 161358433) is 4-[2-[3-[2-(cyclopropylmethylsulfonyl)ethyl]phenyl]-3-phenylpropyl]morpholine;hydrochloride.
What is the SMILES notation for 4-[2-[3-[2-(cyclopropylmethylsulfonyl)ethyl]phenyl]-3-phenylpropyl]morpholine;hydrochloride?
The canonical SMILES for 4-[2-[3-[2-(cyclopropylmethylsulfonyl)ethyl]phenyl]-3-phenylpropyl]morpholine;hydrochloride is Cl.O=S(=O)(CCc1cccc(C(Cc2ccccc2)CN2CCOCC2)c1)CC1CC1.
What is the InChIKey of 4-[2-[3-[2-(cyclopropylmethylsulfonyl)ethyl]phenyl]-3-phenylpropyl]morpholine;hydrochloride?
The InChIKey is CNGYAFDRJBWYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3S.ClH/c27-30(28,20-23-9-10-23)16-11-22-7-4-8-24(17-22)25(18-21-5-2-1-3-6-21)19-26-12-14-29-15-13-26;/h1-8,17,23,25H,9-16,18-20H2;1H.
What are the key properties of 4-[2-[3-[2-(cyclopropylmethylsulfonyl)ethyl]phenyl]-3-phenylpropyl]morpholine;hydrochloride?
4-[2-[3-[2-(cyclopropylmethylsulfonyl)ethyl]phenyl]-3-phenylpropyl]morpholine;hydrochloride has a molecular weight of 464.07 g/mol, XLogP of 4.13, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[2-(cyclopropylmethylsulfonyl)ethyl]phenyl]-3-phenylpropyl]morpholine;hydrochloride is sourced from PubChem (CID 161358433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).