1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea

C19H28FN3O4S — CID 91909808

IUPAC1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C1CCOCC1)C1CN(S(=O)(=O)Cc2ccccc2F)C1
InChIInChI=1S/C19H28FN3O4S/c1-14(2)21-19(24)23(16-7-9-27-10-8-16)17-11-22(12-17)28(25,26)13-15-5-3-4-6-18(15)20/h3-6,14,16-17H,7-13H2,1-2H3,(H,21,24)
InChIKeyUCFXNFRGQJESBV-UHFFFAOYSA-N
MW413.52 g/mol
LogP1.94
Rot. Bonds6

About 1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea

1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea (PubChem CID 91909808) has the molecular formula C19H28FN3O4S and a molecular weight of 413.52 g/mol. Its IUPAC name is 1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea
PubChem CID91909808
Molecular FormulaC19H28FN3O4S
Molecular Weight413.52 g/mol
Exact Mass413.18
IUPAC Name1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(C1CCOCC1)C1CN(S(=O)(=O)Cc2ccccc2F)C1
InChIInChI=1S/C19H28FN3O4S/c1-14(2)21-19(24)23(16-7-9-27-10-8-16)17-11-22(12-17)28(25,26)13-15-5-3-4-6-18(15)20/h3-6,14,16-17H,7-13H2,1-2H3,(H,21,24)
InChIKeyUCFXNFRGQJESBV-UHFFFAOYSA-N
XLogP1.94
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea?
The IUPAC name of 1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea (CID 91909808) is 1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea.
What is the SMILES notation for 1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea?
The canonical SMILES for 1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea is CC(C)NC(=O)N(C1CCOCC1)C1CN(S(=O)(=O)Cc2ccccc2F)C1.
What is the InChIKey of 1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea?
The InChIKey is UCFXNFRGQJESBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O4S/c1-14(2)21-19(24)23(16-7-9-27-10-8-16)17-11-22(12-17)28(25,26)13-15-5-3-4-6-18(15)20/h3-6,14,16-17H,7-13H2,1-2H3,(H,21,24).
What are the key properties of 1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea?
1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea has a molecular weight of 413.52 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-fluorophenyl)methylsulfonyl]azetidin-3-yl]-1-(oxan-4-yl)-3-propan-2-ylurea is sourced from PubChem (CID 91909808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).