1-(benzenesulfonyl)-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea

C22H22FN3O3S — CID 45269291

IUPAC1-(benzenesulfonyl)-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea
SMILESO=C(N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H22FN3O3S/c23-19-9-8-17-12-16(6-7-18(17)13-19)14-26-11-10-20(15-26)24-22(27)25-30(28,29)21-4-2-1-3-5-21/h1-9,12-13,20H,10-11,14-15H2,(H2,24,25,27)/t20-/m1/s1
InChIKeyMCPUMUXGLDOLFP-HXUWFJFHSA-N
MW427.50 g/mol
LogP3.24
Rot. Bonds5

About 1-(benzenesulfonyl)-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea

1-(benzenesulfonyl)-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea (PubChem CID 45269291) has the molecular formula C22H22FN3O3S and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea
PubChem CID45269291
Molecular FormulaC22H22FN3O3S
Molecular Weight427.50 g/mol
Exact Mass427.14
IUPAC Name1-(benzenesulfonyl)-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea
SMILESO=C(N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C22H22FN3O3S/c23-19-9-8-17-12-16(6-7-18(17)13-19)14-26-11-10-20(15-26)24-22(27)25-30(28,29)21-4-2-1-3-5-21/h1-9,12-13,20H,10-11,14-15H2,(H2,24,25,27)/t20-/m1/s1
InChIKeyMCPUMUXGLDOLFP-HXUWFJFHSA-N
XLogP3.24
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-(benzenesulfonyl)-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea (CID 45269291) is 1-(benzenesulfonyl)-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(benzenesulfonyl)-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea is O=C(N[C@@H]1CCN(Cc2ccc3cc(F)ccc3c2)C1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea?
The InChIKey is MCPUMUXGLDOLFP-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H22FN3O3S/c23-19-9-8-17-12-16(6-7-18(17)13-19)14-26-11-10-20(15-26)24-22(27)25-30(28,29)21-4-2-1-3-5-21/h1-9,12-13,20H,10-11,14-15H2,(H2,24,25,27)/t20-/m1/s1.
What are the key properties of 1-(benzenesulfonyl)-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea?
1-(benzenesulfonyl)-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea has a molecular weight of 427.50 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[(3R)-1-[(6-fluoronaphthalen-2-yl)methyl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 45269291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).