1-[(2S)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]urea

C12H18N2O4S — CID 94151759

IUPAC1-[(2S)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]urea
SMILESC[C@H](O)CNC(=O)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H18N2O4S/c1-9(15)7-13-12(16)14-8-10-3-5-11(6-4-10)19(2,17)18/h3-6,9,15H,7-8H2,1-2H3,(H2,13,14,16)/t9-/m0/s1
InChIKeyKIBCRHKITKIHEK-VIFPVBQESA-N
MW286.35 g/mol
LogP0.27
Rot. Bonds5

About 1-[(2S)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]urea

1-[(2S)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]urea (PubChem CID 94151759) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]urea
PubChem CID94151759
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name1-[(2S)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]urea
SMILESC[C@H](O)CNC(=O)NCc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C12H18N2O4S/c1-9(15)7-13-12(16)14-8-10-3-5-11(6-4-10)19(2,17)18/h3-6,9,15H,7-8H2,1-2H3,(H2,13,14,16)/t9-/m0/s1
InChIKeyKIBCRHKITKIHEK-VIFPVBQESA-N
XLogP0.27
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-3-(2-hydroxypropyl)urea
CID 103604143
1-(2-methylpropyl)-3-[(4-sulfamoylphenyl)methyl]urea
CID 47133593
2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide
CID 47191115
(2S)-2-amino-N-[(4-methylsulfonylphenyl)methyl]propanamide
CID 78977442
4-amino-2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide
CID 80543738
N-benzyl-2-(4-methylsulfonylphenyl)acetamide
CID 110771278
2,2,2-trifluoro-N-[(4-methylsulfonylphenyl)methyl]acetamide
CID 62728038
1-[(4-methylsulfonylphenyl)methyl]-3-[(1R)-1-pyridin-3-ylethyl]urea
CID 94028539
N-ethyl-2-[(4-methylsulfonylphenyl)methylamino]propanamide
CID 61068703
1-[(3-fluorophenyl)methyl]-3-(2-hydroxypropyl)urea
CID 117235352
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-(4-methylsulfonylphenyl)urea
CID 47038984
N-[(4-methylsulfonylphenyl)methyl]-3-(4-propan-2-ylphenyl)propanamide
CID 60511799

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]urea?
The IUPAC name of 1-[(2S)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]urea (CID 94151759) is 1-[(2S)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]urea.
What is the SMILES notation for 1-[(2S)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]urea?
The canonical SMILES for 1-[(2S)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]urea is C[C@H](O)CNC(=O)NCc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 1-[(2S)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]urea?
The InChIKey is KIBCRHKITKIHEK-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-9(15)7-13-12(16)14-8-10-3-5-11(6-4-10)19(2,17)18/h3-6,9,15H,7-8H2,1-2H3,(H2,13,14,16)/t9-/m0/s1.
What are the key properties of 1-[(2S)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]urea?
1-[(2S)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]urea has a molecular weight of 286.35 g/mol, XLogP of 0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxypropyl]-3-[(4-methylsulfonylphenyl)methyl]urea is sourced from PubChem (CID 94151759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).