N-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide

C23H30N2O3S — CID 56836033

IUPACN-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCCOc1cccc(C2(Cc3ccccc3)CCNC2)c1
InChIInChI=1S/C23H30N2O3S/c26-29(27,17-20-9-10-20)25-13-14-28-22-8-4-7-21(15-22)23(11-12-24-18-23)16-19-5-2-1-3-6-19/h1-8,15,20,24-25H,9-14,16-18H2
InChIKeyKOMIOKKXRGKQFZ-UHFFFAOYSA-N
MW414.57 g/mol
LogP2.87
Rot. Bonds10

About N-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide

N-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide (PubChem CID 56836033) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is N-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide
PubChem CID56836033
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC NameN-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCCOc1cccc(C2(Cc3ccccc3)CCNC2)c1
InChIInChI=1S/C23H30N2O3S/c26-29(27,17-20-9-10-20)25-13-14-28-22-8-4-7-21(15-22)23(11-12-24-18-23)16-19-5-2-1-3-6-19/h1-8,15,20,24-25H,9-14,16-18H2
InChIKeyKOMIOKKXRGKQFZ-UHFFFAOYSA-N
XLogP2.87
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide?
The IUPAC name of N-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide (CID 56836033) is N-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide is O=S(=O)(CC1CC1)NCCOc1cccc(C2(Cc3ccccc3)CCNC2)c1.
What is the InChIKey of N-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide?
The InChIKey is KOMIOKKXRGKQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c26-29(27,17-20-9-10-20)25-13-14-28-22-8-4-7-21(15-22)23(11-12-24-18-23)16-19-5-2-1-3-6-19/h1-8,15,20,24-25H,9-14,16-18H2.
What are the key properties of N-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide?
N-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide has a molecular weight of 414.57 g/mol, XLogP of 2.87, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 56836033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).