1-[4-chloro-2-hydroxy-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-(2-chlorophenyl)urea

C18H19Cl2N3O5S — CID 57264361

IUPAC1-[4-chloro-2-hydroxy-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-(2-chlorophenyl)urea
SMILESO=C(Nc1ccccc1Cl)Nc1ccc(Cl)c(S(=O)(=O)N2CCC[C@H]2CO)c1O
InChIInChI=1S/C18H19Cl2N3O5S/c19-12-5-1-2-6-14(12)21-18(26)22-15-8-7-13(20)17(16(15)25)29(27,28)23-9-3-4-11(23)10-24/h1-2,5-8,11,24-25H,3-4,9-10H2,(H2,21,22,26)/t11-/m0/s1
InChIKeyQZRLPGUYFAGAQH-NSHDSACASA-N
MW460.34 g/mol
LogP3.49
Rot. Bonds5

About 1-[4-chloro-2-hydroxy-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-(2-chlorophenyl)urea

1-[4-chloro-2-hydroxy-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-(2-chlorophenyl)urea (PubChem CID 57264361) has the molecular formula C18H19Cl2N3O5S and a molecular weight of 460.34 g/mol. Its IUPAC name is 1-[4-chloro-2-hydroxy-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-(2-chlorophenyl)urea.

Molecular Properties

Compound Name1-[4-chloro-2-hydroxy-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-(2-chlorophenyl)urea
PubChem CID57264361
Molecular FormulaC18H19Cl2N3O5S
Molecular Weight460.34 g/mol
Exact Mass459.04
IUPAC Name1-[4-chloro-2-hydroxy-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-(2-chlorophenyl)urea
SMILESO=C(Nc1ccccc1Cl)Nc1ccc(Cl)c(S(=O)(=O)N2CCC[C@H]2CO)c1O
InChIInChI=1S/C18H19Cl2N3O5S/c19-12-5-1-2-6-14(12)21-18(26)22-15-8-7-13(20)17(16(15)25)29(27,28)23-9-3-4-11(23)10-24/h1-2,5-8,11,24-25H,3-4,9-10H2,(H2,21,22,26)/t11-/m0/s1
InChIKeyQZRLPGUYFAGAQH-NSHDSACASA-N
XLogP3.49
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.34
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dichlorophenyl)-3-[4-hydroxy-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-yl]urea
CID 59654480
[1-(2,6-dichlorophenyl)sulfonylazepan-2-yl]methanol
CID 116636713
[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61408875
N'-(2-chlorophenyl)-N-[2-[(2R)-1-(2,4,6-trimethylphenyl)sulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195491
1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-3-(2,3-dichlorophenyl)urea
CID 11627659
N'-(2-chlorophenyl)-N-[2-[(2S)-1-thiophen-2-ylsulfonylpiperidin-2-yl]ethyl]oxamide
CID 41195896
1-[4-chloro-3-(cyclopentylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea
CID 18373567
1-[4-chloro-3-(cyclopropylmethylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea
CID 11662688
1-(4-chloro-2-hydroxy-3-piperidin-4-ylsulfonylphenyl)-3-(2-ethylphenyl)urea
CID 50996596
[(2R)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 66260781
[1-[2-(propylamino)phenyl]sulfonylpiperidin-2-yl]methanol
CID 62151316
1-(4-chloro-2-hydroxy-3-piperidin-1-ylsulfonylphenyl)-3-[(1R)-2-methylcyclopent-2-en-1-yl]urea
CID 118554793

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-hydroxy-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-(2-chlorophenyl)urea?
The IUPAC name of 1-[4-chloro-2-hydroxy-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-(2-chlorophenyl)urea (CID 57264361) is 1-[4-chloro-2-hydroxy-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-(2-chlorophenyl)urea.
What is the SMILES notation for 1-[4-chloro-2-hydroxy-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-(2-chlorophenyl)urea?
The canonical SMILES for 1-[4-chloro-2-hydroxy-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-(2-chlorophenyl)urea is O=C(Nc1ccccc1Cl)Nc1ccc(Cl)c(S(=O)(=O)N2CCC[C@H]2CO)c1O.
What is the InChIKey of 1-[4-chloro-2-hydroxy-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-(2-chlorophenyl)urea?
The InChIKey is QZRLPGUYFAGAQH-NSHDSACASA-N. The full InChI is InChI=1S/C18H19Cl2N3O5S/c19-12-5-1-2-6-14(12)21-18(26)22-15-8-7-13(20)17(16(15)25)29(27,28)23-9-3-4-11(23)10-24/h1-2,5-8,11,24-25H,3-4,9-10H2,(H2,21,22,26)/t11-/m0/s1.
What are the key properties of 1-[4-chloro-2-hydroxy-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-(2-chlorophenyl)urea?
1-[4-chloro-2-hydroxy-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-(2-chlorophenyl)urea has a molecular weight of 460.34 g/mol, XLogP of 3.49, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-hydroxy-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-(2-chlorophenyl)urea is sourced from PubChem (CID 57264361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).