N-[(R)-[3-(cyclopropylmethoxy)-4-fluorophenyl]-(1-methylazetidin-3-yl)methyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide

C23H33FN4O5S — CID 155370104

IUPACN-[(R)-[3-(cyclopropylmethoxy)-4-fluorophenyl]-(1-methylazetidin-3-yl)methyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
SMILESCN1CC([C@@H](NS(=O)(=O)CCCCCN2CC(=O)NC2=O)c2ccc(F)c(OCC3CC3)c2)C1
InChIInChI=1S/C23H33FN4O5S/c1-27-12-18(13-27)22(17-7-8-19(24)20(11-17)33-15-16-5-6-16)26-34(31,32)10-4-2-3-9-28-14-21(29)25-23(28)30/h7-8,11,16,18,22,26H,2-6,9-10,12-15H2,1H3,(H,25,29,30)/t22-/m0/s1
InChIKeyMIQAPWGAXQZLRN-QFIPXVFZSA-N
MW496.61 g/mol
LogP1.86
Rot. Bonds13

About N-[(R)-[3-(cyclopropylmethoxy)-4-fluorophenyl]-(1-methylazetidin-3-yl)methyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide

N-[(R)-[3-(cyclopropylmethoxy)-4-fluorophenyl]-(1-methylazetidin-3-yl)methyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide (PubChem CID 155370104) has the molecular formula C23H33FN4O5S and a molecular weight of 496.61 g/mol. Its IUPAC name is N-[(R)-[3-(cyclopropylmethoxy)-4-fluorophenyl]-(1-methylazetidin-3-yl)methyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide.

Molecular Properties

Compound NameN-[(R)-[3-(cyclopropylmethoxy)-4-fluorophenyl]-(1-methylazetidin-3-yl)methyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
PubChem CID155370104
Molecular FormulaC23H33FN4O5S
Molecular Weight496.61 g/mol
Exact Mass496.22
IUPAC NameN-[(R)-[3-(cyclopropylmethoxy)-4-fluorophenyl]-(1-methylazetidin-3-yl)methyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide
SMILESCN1CC([C@@H](NS(=O)(=O)CCCCCN2CC(=O)NC2=O)c2ccc(F)c(OCC3CC3)c2)C1
InChIInChI=1S/C23H33FN4O5S/c1-27-12-18(13-27)22(17-7-8-19(24)20(11-17)33-15-16-5-6-16)26-34(31,32)10-4-2-3-9-28-14-21(29)25-23(28)30/h7-8,11,16,18,22,26H,2-6,9-10,12-15H2,1H3,(H,25,29,30)/t22-/m0/s1
InChIKeyMIQAPWGAXQZLRN-QFIPXVFZSA-N
XLogP1.86
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(R)-[3-(cyclopropylmethoxy)-4-fluorophenyl]-(1-methylazetidin-3-yl)methyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
The IUPAC name of N-[(R)-[3-(cyclopropylmethoxy)-4-fluorophenyl]-(1-methylazetidin-3-yl)methyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide (CID 155370104) is N-[(R)-[3-(cyclopropylmethoxy)-4-fluorophenyl]-(1-methylazetidin-3-yl)methyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide.
What is the SMILES notation for N-[(R)-[3-(cyclopropylmethoxy)-4-fluorophenyl]-(1-methylazetidin-3-yl)methyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
The canonical SMILES for N-[(R)-[3-(cyclopropylmethoxy)-4-fluorophenyl]-(1-methylazetidin-3-yl)methyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide is CN1CC([C@@H](NS(=O)(=O)CCCCCN2CC(=O)NC2=O)c2ccc(F)c(OCC3CC3)c2)C1.
What is the InChIKey of N-[(R)-[3-(cyclopropylmethoxy)-4-fluorophenyl]-(1-methylazetidin-3-yl)methyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
The InChIKey is MIQAPWGAXQZLRN-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H33FN4O5S/c1-27-12-18(13-27)22(17-7-8-19(24)20(11-17)33-15-16-5-6-16)26-34(31,32)10-4-2-3-9-28-14-21(29)25-23(28)30/h7-8,11,16,18,22,26H,2-6,9-10,12-15H2,1H3,(H,25,29,30)/t22-/m0/s1.
What are the key properties of N-[(R)-[3-(cyclopropylmethoxy)-4-fluorophenyl]-(1-methylazetidin-3-yl)methyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide?
N-[(R)-[3-(cyclopropylmethoxy)-4-fluorophenyl]-(1-methylazetidin-3-yl)methyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide has a molecular weight of 496.61 g/mol, XLogP of 1.86, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[3-(cyclopropylmethoxy)-4-fluorophenyl]-(1-methylazetidin-3-yl)methyl]-5-(2,4-dioxoimidazolidin-1-yl)pentane-1-sulfonamide is sourced from PubChem (CID 155370104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).