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

C17H17ClN4O6S — CID 34064094

IUPAC1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-nitrophenyl)urea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C17H17ClN4O6S/c18-15-5-4-14(29(26,27)21-6-8-28-9-7-21)11-16(15)20-17(23)19-12-2-1-3-13(10-12)22(24)25/h1-5,10-11H,6-9H2,(H2,19,20,23)
InChIKeyPXONITQSAVXGLX-UHFFFAOYSA-N
MW440.87 g/mol
LogP2.91
Rot. Bonds5

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

1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-nitrophenyl)urea (PubChem CID 34064094) has the molecular formula C17H17ClN4O6S and a molecular weight of 440.87 g/mol. Its IUPAC name is 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-nitrophenyl)urea
PubChem CID34064094
Molecular FormulaC17H17ClN4O6S
Molecular Weight440.87 g/mol
Exact Mass440.06
IUPAC Name1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-nitrophenyl)urea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C17H17ClN4O6S/c18-15-5-4-14(29(26,27)21-6-8-28-9-7-21)11-16(15)20-17(23)19-12-2-1-3-13(10-12)22(24)25/h1-5,10-11H,6-9H2,(H2,19,20,23)
InChIKeyPXONITQSAVXGLX-UHFFFAOYSA-N
XLogP2.91
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.87
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

4-chloro-3-morpholin-4-ylsulfonyl-N-(3-nitrophenyl)benzamide
CID 1121791
1-(3,4-dichlorophenyl)-3-[2-[(3,4-dichlorophenyl)carbamoylamino]-4-morpholin-4-ylsulfonylphenyl]urea
CID 3541124
2-chloro-N-(3-nitrophenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 1381657
[1-(3-nitroanilino)-1-oxopropan-2-yl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 55313272
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 4687464
4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 5301615
N'-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-N-(2-hydroxyphenyl)oxamide
CID 108514243
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)cyclobutanecarboxamide
CID 17475932
1-(4-nitrophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea
CID 8002734
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(cyclopentylidenemethyl)urea
CID 108913571
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(2-phenylethyl)urea
CID 108888055
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-[(E)-3-methylbut-1-enyl]urea
CID 108911015

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-nitrophenyl)urea?
The IUPAC name of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-nitrophenyl)urea (CID 34064094) is 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-nitrophenyl)urea is O=C(Nc1cccc([N+](=O)[O-])c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-nitrophenyl)urea?
The InChIKey is PXONITQSAVXGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O6S/c18-15-5-4-14(29(26,27)21-6-8-28-9-7-21)11-16(15)20-17(23)19-12-2-1-3-13(10-12)22(24)25/h1-5,10-11H,6-9H2,(H2,19,20,23).
What are the key properties of 1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-nitrophenyl)urea?
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(3-nitrophenyl)urea has a molecular weight of 440.87 g/mol, XLogP of 2.91, 5 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-nitrophenyl)urea is sourced from PubChem (CID 34064094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).