1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(methanesulfonamido)phenyl]methyl]urea

C17H20ClN3O4S — CID 166225600

IUPAC1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(methanesulfonamido)phenyl]methyl]urea
SMILESCS(=O)(=O)Nc1ccccc1CNC(=O)NC[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN3O4S/c1-26(24,25)21-15-5-3-2-4-13(15)10-19-17(23)20-11-16(22)12-6-8-14(18)9-7-12/h2-9,16,21-22H,10-11H2,1H3,(H2,19,20,23)/t16-/m1/s1
InChIKeyIGVGSMBJOLCKAE-MRXNPFEDSA-N
MW397.88 g/mol
LogP2.24
Rot. Bonds7

About 1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(methanesulfonamido)phenyl]methyl]urea

1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(methanesulfonamido)phenyl]methyl]urea (PubChem CID 166225600) has the molecular formula C17H20ClN3O4S and a molecular weight of 397.88 g/mol. Its IUPAC name is 1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(methanesulfonamido)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(methanesulfonamido)phenyl]methyl]urea
PubChem CID166225600
Molecular FormulaC17H20ClN3O4S
Molecular Weight397.88 g/mol
Exact Mass397.09
IUPAC Name1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(methanesulfonamido)phenyl]methyl]urea
SMILESCS(=O)(=O)Nc1ccccc1CNC(=O)NC[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C17H20ClN3O4S/c1-26(24,25)21-15-5-3-2-4-13(15)10-19-17(23)20-11-16(22)12-6-8-14(18)9-7-12/h2-9,16,21-22H,10-11H2,1H3,(H2,19,20,23)/t16-/m1/s1
InChIKeyIGVGSMBJOLCKAE-MRXNPFEDSA-N
XLogP2.24
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(2-methylsulfanylphenyl)urea
CID 110890570
1-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 36512499
1-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 36511989
1-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-(2-phenylethyl)urea
CID 38214845
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-methylpropanamide
CID 82117612
1-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-methyl-3-pyrazol-1-ylpropyl)urea
CID 51124441
1-[[2-(methanesulfonamido)phenyl]methyl]-3-(2-methylpentan-3-yl)urea
CID 47072879
1-[(2,4-dichlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111197571
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-(1-methyl-2-oxo-3-pyridinyl)urea
CID 111475007
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-[2-(diethylamino)propyl]urea
CID 110893643
1-[(2-chlorophenyl)methyl]-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 111175069
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
CID 110903365

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(methanesulfonamido)phenyl]methyl]urea?
The IUPAC name of 1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(methanesulfonamido)phenyl]methyl]urea (CID 166225600) is 1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(methanesulfonamido)phenyl]methyl]urea.
What is the SMILES notation for 1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(methanesulfonamido)phenyl]methyl]urea?
The canonical SMILES for 1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(methanesulfonamido)phenyl]methyl]urea is CS(=O)(=O)Nc1ccccc1CNC(=O)NC[C@@H](O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(methanesulfonamido)phenyl]methyl]urea?
The InChIKey is IGVGSMBJOLCKAE-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H20ClN3O4S/c1-26(24,25)21-15-5-3-2-4-13(15)10-19-17(23)20-11-16(22)12-6-8-14(18)9-7-12/h2-9,16,21-22H,10-11H2,1H3,(H2,19,20,23)/t16-/m1/s1.
What are the key properties of 1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(methanesulfonamido)phenyl]methyl]urea?
1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(methanesulfonamido)phenyl]methyl]urea has a molecular weight of 397.88 g/mol, XLogP of 2.24, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-[[2-(methanesulfonamido)phenyl]methyl]urea is sourced from PubChem (CID 166225600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).