1-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-1-methylurea

C18H19FN2O4S — CID 58869136

IUPAC1-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-1-methylurea
SMILESCN(C[C@H]1CCc2ccc(S(=O)(=O)c3cccc(F)c3)cc2O1)C(N)=O
InChIInChI=1S/C18H19FN2O4S/c1-21(18(20)22)11-14-7-5-12-6-8-16(10-17(12)25-14)26(23,24)15-4-2-3-13(19)9-15/h2-4,6,8-10,14H,5,7,11H2,1H3,(H2,20,22)/t14-/m1/s1
InChIKeyYEJCMFGKIDQDGF-CQSZACIVSA-N
MW378.43 g/mol
LogP2.36
Rot. Bonds4

About 1-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-1-methylurea

1-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-1-methylurea (PubChem CID 58869136) has the molecular formula C18H19FN2O4S and a molecular weight of 378.43 g/mol. Its IUPAC name is 1-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name1-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-1-methylurea
PubChem CID58869136
Molecular FormulaC18H19FN2O4S
Molecular Weight378.43 g/mol
Exact Mass378.10
IUPAC Name1-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-1-methylurea
SMILESCN(C[C@H]1CCc2ccc(S(=O)(=O)c3cccc(F)c3)cc2O1)C(N)=O
InChIInChI=1S/C18H19FN2O4S/c1-21(18(20)22)11-14-7-5-12-6-8-16(10-17(12)25-14)26(23,24)15-4-2-3-13(19)9-15/h2-4,6,8-10,14H,5,7,11H2,1H3,(H2,20,22)/t14-/m1/s1
InChIKeyYEJCMFGKIDQDGF-CQSZACIVSA-N
XLogP2.36
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-1-methylurea?
The IUPAC name of 1-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-1-methylurea (CID 58869136) is 1-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-1-methylurea.
What is the SMILES notation for 1-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-1-methylurea?
The canonical SMILES for 1-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-1-methylurea is CN(C[C@H]1CCc2ccc(S(=O)(=O)c3cccc(F)c3)cc2O1)C(N)=O.
What is the InChIKey of 1-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-1-methylurea?
The InChIKey is YEJCMFGKIDQDGF-CQSZACIVSA-N. The full InChI is InChI=1S/C18H19FN2O4S/c1-21(18(20)22)11-14-7-5-12-6-8-16(10-17(12)25-14)26(23,24)15-4-2-3-13(19)9-15/h2-4,6,8-10,14H,5,7,11H2,1H3,(H2,20,22)/t14-/m1/s1.
What are the key properties of 1-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-1-methylurea?
1-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-1-methylurea has a molecular weight of 378.43 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-1-methylurea is sourced from PubChem (CID 58869136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).