1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea

C22H23ClN4O6S — CID 108889454

IUPAC1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
SMILESO=C(NCCCN1C(=O)c2ccccc2C1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C22H23ClN4O6S/c23-18-7-6-15(34(31,32)26-10-12-33-13-11-26)14-19(18)25-22(30)24-8-3-9-27-20(28)16-4-1-2-5-17(16)21(27)29/h1-2,4-7,14H,3,8-13H2,(H2,24,25,30)
InChIKeyWIQQDFHQWRONJU-UHFFFAOYSA-N
MW506.97 g/mol
LogP2.17
Rot. Bonds7

About 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea

1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea (PubChem CID 108889454) has the molecular formula C22H23ClN4O6S and a molecular weight of 506.97 g/mol. Its IUPAC name is 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea.

Molecular Properties

Compound Name1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
PubChem CID108889454
Molecular FormulaC22H23ClN4O6S
Molecular Weight506.97 g/mol
Exact Mass506.10
IUPAC Name1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
SMILESO=C(NCCCN1C(=O)c2ccccc2C1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C22H23ClN4O6S/c23-18-7-6-15(34(31,32)26-10-12-33-13-11-26)14-19(18)25-22(30)24-8-3-9-27-20(28)16-4-1-2-5-17(16)21(27)29/h1-2,4-7,14H,3,8-13H2,(H2,24,25,30)
InChIKeyWIQQDFHQWRONJU-UHFFFAOYSA-N
XLogP2.17
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.97
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)urea
CID 108888055
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[2-(4-chlorophenyl)ethyl]urea
CID 108891884
1-(2-chloro-5-nitrophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889411
1-[3-(1,3-dioxoisoindol-2-yl)propyl]-3-(3-morpholin-4-ylpropyl)urea
CID 108889443
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 3312619
N'-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-N-(2-hydroxyphenyl)oxamide
CID 108514243
1-(2,3-dichlorophenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889334
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(2,4-dichlorophenoxy)methyl]urea
CID 108880970
N-(2-acetamidoethyl)-N'-(2-chloro-5-morpholin-4-ylsulfonylphenyl)oxamide
CID 108520247
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 24980260
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)urea
CID 108874905
1-(3-chloro-2-methylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889330

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea?
The IUPAC name of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea (CID 108889454) is 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea.
What is the SMILES notation for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea?
The canonical SMILES for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea is O=C(NCCCN1C(=O)c2ccccc2C1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea?
The InChIKey is WIQQDFHQWRONJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O6S/c23-18-7-6-15(34(31,32)26-10-12-33-13-11-26)14-19(18)25-22(30)24-8-3-9-27-20(28)16-4-1-2-5-17(16)21(27)29/h1-2,4-7,14H,3,8-13H2,(H2,24,25,30).
What are the key properties of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea?
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea has a molecular weight of 506.97 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea is sourced from PubChem (CID 108889454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).