N-[2-[[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide

C25H32N2O4S — CID 71245486

IUPACN-[2-[[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](N1CCC1)CO2
InChIInChI=1S/C25H32N2O4S/c28-32(29,18-20-7-8-20)26-11-14-30-21-9-10-25-23(16-21)22(15-19-5-2-1-3-6-19)24(17-31-25)27-12-4-13-27/h1-3,5-6,9-10,16,20,22,24,26H,4,7-8,11-15,17-18H2/t22-,24+/m1/s1
InChIKeyMPZWDHCBMRWMBU-VWNXMTODSA-N
MW456.61 g/mol
LogP3.19
Rot. Bonds10

About N-[2-[[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide

N-[2-[[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (PubChem CID 71245486) has the molecular formula C25H32N2O4S and a molecular weight of 456.61 g/mol. Its IUPAC name is N-[2-[[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
PubChem CID71245486
Molecular FormulaC25H32N2O4S
Molecular Weight456.61 g/mol
Exact Mass456.21
IUPAC NameN-[2-[[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide
SMILESO=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](N1CCC1)CO2
InChIInChI=1S/C25H32N2O4S/c28-32(29,18-20-7-8-20)26-11-14-30-21-9-10-25-23(16-21)22(15-19-5-2-1-3-6-19)24(17-31-25)27-12-4-13-27/h1-3,5-6,9-10,16,20,22,24,26H,4,7-8,11-15,17-18H2/t22-,24+/m1/s1
InChIKeyMPZWDHCBMRWMBU-VWNXMTODSA-N
XLogP3.19
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The IUPAC name of N-[2-[[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide (CID 71245486) is N-[2-[[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide.
What is the SMILES notation for N-[2-[[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The canonical SMILES for N-[2-[[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is O=S(=O)(CC1CC1)NCCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H](N1CCC1)CO2.
What is the InChIKey of N-[2-[[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
The InChIKey is MPZWDHCBMRWMBU-VWNXMTODSA-N. The full InChI is InChI=1S/C25H32N2O4S/c28-32(29,18-20-7-8-20)26-11-14-30-21-9-10-25-23(16-21)22(15-19-5-2-1-3-6-19)24(17-31-25)27-12-4-13-27/h1-3,5-6,9-10,16,20,22,24,26H,4,7-8,11-15,17-18H2/t22-,24+/m1/s1.
What are the key properties of N-[2-[[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide?
N-[2-[[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide has a molecular weight of 456.61 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R,4R)-3-(azetidin-1-yl)-4-benzyl-3,4-dihydro-2H-chromen-6-yl]oxy]ethyl]-1-cyclopropylmethanesulfonamide is sourced from PubChem (CID 71245486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).