1-[3-(difluoromethylsulfonyl)phenyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]urea

C17H18F2N2O5S — CID 75477409

IUPAC1-[3-(difluoromethylsulfonyl)phenyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]urea
SMILESO=C(Nc1cccc(S(=O)(=O)C(F)F)c1)N[C@H](CO)Cc1ccc(O)cc1
InChIInChI=1S/C17H18F2N2O5S/c18-16(19)27(25,26)15-3-1-2-12(9-15)20-17(24)21-13(10-22)8-11-4-6-14(23)7-5-11/h1-7,9,13,16,22-23H,8,10H2,(H2,20,21,24)/t13-/m0/s1
InChIKeyQZHJACBRYIQZPU-ZDUSSCGKSA-N
MW400.40 g/mol
LogP2.11
Rot. Bonds7

About 1-[3-(difluoromethylsulfonyl)phenyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]urea

1-[3-(difluoromethylsulfonyl)phenyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]urea (PubChem CID 75477409) has the molecular formula C17H18F2N2O5S and a molecular weight of 400.40 g/mol. Its IUPAC name is 1-[3-(difluoromethylsulfonyl)phenyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[3-(difluoromethylsulfonyl)phenyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]urea
PubChem CID75477409
Molecular FormulaC17H18F2N2O5S
Molecular Weight400.40 g/mol
Exact Mass400.09
IUPAC Name1-[3-(difluoromethylsulfonyl)phenyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]urea
SMILESO=C(Nc1cccc(S(=O)(=O)C(F)F)c1)N[C@H](CO)Cc1ccc(O)cc1
InChIInChI=1S/C17H18F2N2O5S/c18-16(19)27(25,26)15-3-1-2-12(9-15)20-17(24)21-13(10-22)8-11-4-6-14(23)7-5-11/h1-7,9,13,16,22-23H,8,10H2,(H2,20,21,24)/t13-/m0/s1
InChIKeyQZHJACBRYIQZPU-ZDUSSCGKSA-N
XLogP2.11
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-1-phenylbutan-2-yl]-3-(3-sulfamoylphenyl)urea
CID 129396881
3-amino-N-[3-(difluoromethylsulfonyl)phenyl]propanamide
CID 119315938
(2R)-3-hydroxy-2-[(3-sulfamoylphenyl)carbamoylamino]propanoic acid
CID 80750323
(2S)-3-(4-hydroxyphenyl)-2-[(3-methylphenyl)carbamoylamino]propanoic acid
CID 135183756
1-[3-(difluoromethylsulfonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 95185510
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-pyridin-4-ylphenyl)urea
CID 70681396
1,3-bis(1-hydroxy-3-phenylpropan-2-yl)urea
CID 22088923
1-(4-chlorophenyl)-3-[1-(4-fluorophenyl)-3-hydroxypropan-2-yl]urea
CID 135238903
4-(difluoromethylsulfonyl)-N-(3-hydroxyphenyl)benzamide
CID 78829368
1-(3-acetylphenyl)-3-(1,3-dihydroxypropan-2-yl)urea
CID 65312663
1-(3-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]urea
CID 95980553
(2R)-2-amino-N-[3-(hydroxymethyl)phenyl]-3-(4-hydroxyphenyl)propanamide
CID 104904818

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethylsulfonyl)phenyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]urea?
The IUPAC name of 1-[3-(difluoromethylsulfonyl)phenyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]urea (CID 75477409) is 1-[3-(difluoromethylsulfonyl)phenyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]urea.
What is the SMILES notation for 1-[3-(difluoromethylsulfonyl)phenyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]urea?
The canonical SMILES for 1-[3-(difluoromethylsulfonyl)phenyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]urea is O=C(Nc1cccc(S(=O)(=O)C(F)F)c1)N[C@H](CO)Cc1ccc(O)cc1.
What is the InChIKey of 1-[3-(difluoromethylsulfonyl)phenyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]urea?
The InChIKey is QZHJACBRYIQZPU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18F2N2O5S/c18-16(19)27(25,26)15-3-1-2-12(9-15)20-17(24)21-13(10-22)8-11-4-6-14(23)7-5-11/h1-7,9,13,16,22-23H,8,10H2,(H2,20,21,24)/t13-/m0/s1.
What are the key properties of 1-[3-(difluoromethylsulfonyl)phenyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]urea?
1-[3-(difluoromethylsulfonyl)phenyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]urea has a molecular weight of 400.40 g/mol, XLogP of 2.11, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethylsulfonyl)phenyl]-3-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]urea is sourced from PubChem (CID 75477409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).