1-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-(4-nitrophenyl)urea

C17H17ClN4O5S — CID 3500248

IUPAC1-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C17H17ClN4O5S/c18-15-8-7-14(28(26,27)21-9-1-2-10-21)11-16(15)20-17(23)19-12-3-5-13(6-4-12)22(24)25/h3-8,11H,1-2,9-10H2,(H2,19,20,23)
InChIKeyNXPXRDOVXQMQAI-UHFFFAOYSA-N
MW424.87 g/mol
LogP3.68
Rot. Bonds5

About 1-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-(4-nitrophenyl)urea

1-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-(4-nitrophenyl)urea (PubChem CID 3500248) has the molecular formula C17H17ClN4O5S and a molecular weight of 424.87 g/mol. Its IUPAC name is 1-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-(4-nitrophenyl)urea
PubChem CID3500248
Molecular FormulaC17H17ClN4O5S
Molecular Weight424.87 g/mol
Exact Mass424.06
IUPAC Name1-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-(4-nitrophenyl)urea
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C17H17ClN4O5S/c18-15-8-7-14(28(26,27)21-9-1-2-10-21)11-16(15)20-17(23)19-12-3-5-13(6-4-12)22(24)25/h3-8,11H,1-2,9-10H2,(H2,19,20,23)
InChIKeyNXPXRDOVXQMQAI-UHFFFAOYSA-N
XLogP3.68
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.87
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-(4-nitrophenyl)urea?
The IUPAC name of 1-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-(4-nitrophenyl)urea (CID 3500248) is 1-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-(4-nitrophenyl)urea is O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-(4-nitrophenyl)urea?
The InChIKey is NXPXRDOVXQMQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O5S/c18-15-8-7-14(28(26,27)21-9-1-2-10-21)11-16(15)20-17(23)19-12-3-5-13(6-4-12)22(24)25/h3-8,11H,1-2,9-10H2,(H2,19,20,23).
What are the key properties of 1-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-(4-nitrophenyl)urea?
1-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-(4-nitrophenyl)urea has a molecular weight of 424.87 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-(4-nitrophenyl)urea is sourced from PubChem (CID 3500248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).