1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea

C15H24N2O4S — CID 97213116

IUPAC1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
SMILESCCN(C(=O)N[C@@H]1CCCc2occc21)[C@@H](C)CS(C)(=O)=O
InChIInChI=1S/C15H24N2O4S/c1-4-17(11(2)10-22(3,19)20)15(18)16-13-6-5-7-14-12(13)8-9-21-14/h8-9,11,13H,4-7,10H2,1-3H3,(H,16,18)/t11-,13+/m0/s1
InChIKeyUSUWKSAZOQTZSS-WCQYABFASA-N
MW328.43 g/mol
LogP2.12
Rot. Bonds5

About 1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea

1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea (PubChem CID 97213116) has the molecular formula C15H24N2O4S and a molecular weight of 328.43 g/mol. Its IUPAC name is 1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea.

Molecular Properties

Compound Name1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
PubChem CID97213116
Molecular FormulaC15H24N2O4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Name1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea
SMILESCCN(C(=O)N[C@@H]1CCCc2occc21)[C@@H](C)CS(C)(=O)=O
InChIInChI=1S/C15H24N2O4S/c1-4-17(11(2)10-22(3,19)20)15(18)16-13-6-5-7-14-12(13)8-9-21-14/h8-9,11,13H,4-7,10H2,1-3H3,(H,16,18)/t11-,13+/m0/s1
InChIKeyUSUWKSAZOQTZSS-WCQYABFASA-N
XLogP2.12
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea?
The IUPAC name of 1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea (CID 97213116) is 1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea.
What is the SMILES notation for 1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea?
The canonical SMILES for 1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea is CCN(C(=O)N[C@@H]1CCCc2occc21)[C@@H](C)CS(C)(=O)=O.
What is the InChIKey of 1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea?
The InChIKey is USUWKSAZOQTZSS-WCQYABFASA-N. The full InChI is InChI=1S/C15H24N2O4S/c1-4-17(11(2)10-22(3,19)20)15(18)16-13-6-5-7-14-12(13)8-9-21-14/h8-9,11,13H,4-7,10H2,1-3H3,(H,16,18)/t11-,13+/m0/s1.
What are the key properties of 1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea?
1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea has a molecular weight of 328.43 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[(2S)-1-methylsulfonylpropan-2-yl]-3-[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]urea is sourced from PubChem (CID 97213116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).