1-(2,3-dichlorophenyl)-3-[4-hydroxy-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-yl]urea

C16H17Cl2N3O5S2 — CID 59654480

IUPAC1-(2,3-dichlorophenyl)-3-[4-hydroxy-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-yl]urea
SMILESO=C(Nc1csc(S(=O)(=O)N2CCC[C@@H]2CO)c1O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C16H17Cl2N3O5S2/c17-10-4-1-5-11(13(10)18)19-16(24)20-12-8-27-15(14(12)23)28(25,26)21-6-2-3-9(21)7-22/h1,4-5,8-9,22-23H,2-3,6-7H2,(H2,19,20,24)/t9-/m1/s1
InChIKeyJSKUSZZMQFAZQR-SECBINFHSA-N
MW466.37 g/mol
LogP3.55
Rot. Bonds5

About 1-(2,3-dichlorophenyl)-3-[4-hydroxy-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-yl]urea

1-(2,3-dichlorophenyl)-3-[4-hydroxy-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-yl]urea (PubChem CID 59654480) has the molecular formula C16H17Cl2N3O5S2 and a molecular weight of 466.37 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-[4-hydroxy-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-yl]urea.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-[4-hydroxy-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-yl]urea
PubChem CID59654480
Molecular FormulaC16H17Cl2N3O5S2
Molecular Weight466.37 g/mol
Exact Mass465.00
IUPAC Name1-(2,3-dichlorophenyl)-3-[4-hydroxy-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-yl]urea
SMILESO=C(Nc1csc(S(=O)(=O)N2CCC[C@@H]2CO)c1O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C16H17Cl2N3O5S2/c17-10-4-1-5-11(13(10)18)19-16(24)20-12-8-27-15(14(12)23)28(25,26)21-6-2-3-9(21)7-22/h1,4-5,8-9,22-23H,2-3,6-7H2,(H2,19,20,24)/t9-/m1/s1
InChIKeyJSKUSZZMQFAZQR-SECBINFHSA-N
XLogP3.55
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Related Compounds

1-[4-chloro-2-hydroxy-3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-(2-chlorophenyl)urea
CID 57264361
[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61408875
[1-(2,6-dichlorophenyl)sulfonylazepan-2-yl]methanol
CID 116636713
N-(2,3-dichlorophenyl)-1-methylsulfonylpyrrolidine-2-carboxamide
CID 51240591
[(2R)-1-(3-chloro-2-fluorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 66260781
1-(2,3-dichlorophenyl)-3-(4-hydroxy-5-sulfamoylthiophen-3-yl)thiourea
CID 59654557
1-[4-chloro-3-(cyclopentylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea
CID 18373567
4-[[4-[[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]amino]-1,2,5-thiadiazol-3-yl]amino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-ol
CID 59675451
1-[4-chloro-2-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]phenyl]-3-(2,3-dichlorophenyl)urea
CID 11627659
1-[4-chloro-3-(cyclopropylmethylsulfamoyl)-2-hydroxyphenyl]-3-(2,3-dichlorophenyl)urea
CID 11662688
(1-thiophen-2-ylsulfonylpyrrolidin-2-yl)methanol
CID 61408705
N-(2,3-dichlorophenyl)-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]acetamide
CID 62466913

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-[4-hydroxy-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-yl]urea?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-[4-hydroxy-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-yl]urea (CID 59654480) is 1-(2,3-dichlorophenyl)-3-[4-hydroxy-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-yl]urea.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-[4-hydroxy-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-yl]urea?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-[4-hydroxy-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-yl]urea is O=C(Nc1csc(S(=O)(=O)N2CCC[C@@H]2CO)c1O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-[4-hydroxy-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-yl]urea?
The InChIKey is JSKUSZZMQFAZQR-SECBINFHSA-N. The full InChI is InChI=1S/C16H17Cl2N3O5S2/c17-10-4-1-5-11(13(10)18)19-16(24)20-12-8-27-15(14(12)23)28(25,26)21-6-2-3-9(21)7-22/h1,4-5,8-9,22-23H,2-3,6-7H2,(H2,19,20,24)/t9-/m1/s1.
What are the key properties of 1-(2,3-dichlorophenyl)-3-[4-hydroxy-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-yl]urea?
1-(2,3-dichlorophenyl)-3-[4-hydroxy-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-yl]urea has a molecular weight of 466.37 g/mol, XLogP of 3.55, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-[4-hydroxy-5-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylthiophen-3-yl]urea is sourced from PubChem (CID 59654480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).