1-(4-chlorophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea

C17H18ClN3O3S — CID 5034320

IUPAC1-(4-chlorophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H18ClN3O3S/c18-13-6-8-14(9-7-13)19-17(22)20-15-4-3-5-16(12-15)25(23,24)21-10-1-2-11-21/h3-9,12H,1-2,10-11H2,(H2,19,20,22)
InChIKeyXRRVJRWIJUOMEV-UHFFFAOYSA-N
MW379.87 g/mol
LogP3.77
Rot. Bonds4

About 1-(4-chlorophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea

1-(4-chlorophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea (PubChem CID 5034320) has the molecular formula C17H18ClN3O3S and a molecular weight of 379.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea
PubChem CID5034320
Molecular FormulaC17H18ClN3O3S
Molecular Weight379.87 g/mol
Exact Mass379.08
IUPAC Name1-(4-chlorophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea
SMILESO=C(Nc1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C17H18ClN3O3S/c18-13-6-8-14(9-7-13)19-17(22)20-15-4-3-5-16(12-15)25(23,24)21-10-1-2-11-21/h3-9,12H,1-2,10-11H2,(H2,19,20,22)
InChIKeyXRRVJRWIJUOMEV-UHFFFAOYSA-N
XLogP3.77
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea?
The IUPAC name of 1-(4-chlorophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea (CID 5034320) is 1-(4-chlorophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea is O=C(Nc1ccc(Cl)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea?
The InChIKey is XRRVJRWIJUOMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3S/c18-13-6-8-14(9-7-13)19-17(22)20-15-4-3-5-16(12-15)25(23,24)21-10-1-2-11-21/h3-9,12H,1-2,10-11H2,(H2,19,20,22).
What are the key properties of 1-(4-chlorophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea?
1-(4-chlorophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea has a molecular weight of 379.87 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea is sourced from PubChem (CID 5034320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).