1-(4-chlorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea

C21H25ClN4O4S — CID 3898981

IUPAC1-(4-chlorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIInChI=1S/C21H25ClN4O4S/c22-16-3-5-17(6-4-16)23-21(27)24-19-15-18(7-8-20(19)25-9-1-2-10-25)31(28,29)26-11-13-30-14-12-26/h3-8,15H,1-2,9-14H2,(H2,23,24,27)
InChIKeyGJMUQXWQPXQMPA-UHFFFAOYSA-N
MW464.98 g/mol
LogP3.61
Rot. Bonds5

About 1-(4-chlorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea

1-(4-chlorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea (PubChem CID 3898981) has the molecular formula C21H25ClN4O4S and a molecular weight of 464.98 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea
PubChem CID3898981
Molecular FormulaC21H25ClN4O4S
Molecular Weight464.98 g/mol
Exact Mass464.13
IUPAC Name1-(4-chlorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1
InChIInChI=1S/C21H25ClN4O4S/c22-16-3-5-17(6-4-16)23-21(27)24-19-15-18(7-8-20(19)25-9-1-2-10-25)31(28,29)26-11-13-30-14-12-26/h3-8,15H,1-2,9-14H2,(H2,23,24,27)
InChIKeyGJMUQXWQPXQMPA-UHFFFAOYSA-N
XLogP3.61
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.98
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea?
The IUPAC name of 1-(4-chlorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea (CID 3898981) is 1-(4-chlorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea is O=C(Nc1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea?
The InChIKey is GJMUQXWQPXQMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O4S/c22-16-3-5-17(6-4-16)23-21(27)24-19-15-18(7-8-20(19)25-9-1-2-10-25)31(28,29)26-11-13-30-14-12-26/h3-8,15H,1-2,9-14H2,(H2,23,24,27).
What are the key properties of 1-(4-chlorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea?
1-(4-chlorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea has a molecular weight of 464.98 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(5-morpholin-4-ylsulfonyl-2-pyrrolidin-1-ylphenyl)urea is sourced from PubChem (CID 3898981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).