1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea

C22H30FN3O4S — CID 166511673

IUPAC1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea
SMILES[H]N=S(=O)(NC(=O)Nc1c(C(C)C)cc(F)cc1C(C)C1CC1)c1cc(C(C)(C)O)co1
InChIInChI=1S/C22H30FN3O4S/c1-12(2)17-9-16(23)10-18(13(3)14-6-7-14)20(17)25-21(27)26-31(24,29)19-8-15(11-30-19)22(4,5)28/h8-14,28H,6-7H2,1-5H3,(H3,24,25,26,27,29)
InChIKeyJWXJUVHPYBRJGQ-UHFFFAOYSA-N
MW451.56 g/mol
LogP5.43
Rot. Bonds7

About 1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea

1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea (PubChem CID 166511673) has the molecular formula C22H30FN3O4S and a molecular weight of 451.56 g/mol. Its IUPAC name is 1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea.

Molecular Properties

Compound Name1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea
PubChem CID166511673
Molecular FormulaC22H30FN3O4S
Molecular Weight451.56 g/mol
Exact Mass451.19
IUPAC Name1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea
SMILES[H]N=S(=O)(NC(=O)Nc1c(C(C)C)cc(F)cc1C(C)C1CC1)c1cc(C(C)(C)O)co1
InChIInChI=1S/C22H30FN3O4S/c1-12(2)17-9-16(23)10-18(13(3)14-6-7-14)20(17)25-21(27)26-31(24,29)19-8-15(11-30-19)22(4,5)28/h8-14,28H,6-7H2,1-5H3,(H3,24,25,26,27,29)
InChIKeyJWXJUVHPYBRJGQ-UHFFFAOYSA-N
XLogP5.43
TPSA115.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

CID 174030809
CID 174030809
1-[5-[(1R)-1-cyclopropylethyl]-7-deuterio-2,3-dihydro-1H-inden-4-yl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea
CID 166511695
1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[(1-propan-2-ylpyrazol-3-yl)sulfonimidoyl]urea
CID 166511696
sodium;1-[4-chloro-2,6-di(propan-2-yl)phenyl]-3-[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonylurea;hydride
CID 172875133
CID 174030789
CID 174030789
1-[tert-butyl(dimethyl)silyl]-3-[5-(1-cyclopropylethyl)-7-fluoro-2,3-dihydro-1H-inden-4-yl]-1-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea
CID 166511703
1-[2-(cyclobutylmethyl)-4-fluoro-6-(2-isocyano-4-pyridinyl)phenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea
CID 166511662
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-methylpiperidin-4-yl)sulfonylurea
CID 137404121
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-(1-propan-2-ylpyrrolidin-3-yl)sulfonylurea
CID 137403784
1-(4-acetylpiperazin-1-yl)sulfonyl-3-[4-fluoro-2,6-di(propan-2-yl)phenyl]urea
CID 160593418
tert-butyl 2-[(E)-2-[[4-fluoro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]ethenyl]pyrrolidine-1-carboxylate
CID 175164811
1-[4-fluoro-2,6-di(propan-2-yl)phenyl]-3-[4-oxo-1-(2,2,2-trifluoroethyl)azetidin-2-yl]sulfonylurea
CID 137402427

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea?
The IUPAC name of 1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea (CID 166511673) is 1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea.
What is the SMILES notation for 1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea?
The canonical SMILES for 1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea is [H]N=S(=O)(NC(=O)Nc1c(C(C)C)cc(F)cc1C(C)C1CC1)c1cc(C(C)(C)O)co1.
What is the InChIKey of 1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea?
The InChIKey is JWXJUVHPYBRJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O4S/c1-12(2)17-9-16(23)10-18(13(3)14-6-7-14)20(17)25-21(27)26-31(24,29)19-8-15(11-30-19)22(4,5)28/h8-14,28H,6-7H2,1-5H3,(H3,24,25,26,27,29).
What are the key properties of 1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea?
1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea has a molecular weight of 451.56 g/mol, XLogP of 5.43, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-cyclopropylethyl)-4-fluoro-6-propan-2-ylphenyl]-3-[[4-(2-hydroxypropan-2-yl)furan-2-yl]sulfonimidoyl]urea is sourced from PubChem (CID 166511673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).