1-(3-cyanophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea

C20H14N4O5S — CID 22318883

IUPAC1-(3-cyanophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea
SMILESN#Cc1cccc(NC(=O)Nc2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1
InChIInChI=1S/C20H14N4O5S/c21-13-14-2-1-3-16(12-14)23-20(25)22-15-4-8-18(9-5-15)30(28,29)19-10-6-17(7-11-19)24(26)27/h1-12H,(H2,22,23,25)
InChIKeyLUPVQJBZDCMTLL-UHFFFAOYSA-N
MW422.42 g/mol
LogP3.94
Rot. Bonds5

About 1-(3-cyanophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea

1-(3-cyanophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea (PubChem CID 22318883) has the molecular formula C20H14N4O5S and a molecular weight of 422.42 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea
PubChem CID22318883
Molecular FormulaC20H14N4O5S
Molecular Weight422.42 g/mol
Exact Mass422.07
IUPAC Name1-(3-cyanophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea
SMILESN#Cc1cccc(NC(=O)Nc2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1
InChIInChI=1S/C20H14N4O5S/c21-13-14-2-1-3-16(12-14)23-20(25)22-15-4-8-18(9-5-15)30(28,29)19-10-6-17(7-11-19)24(26)27/h1-12H,(H2,22,23,25)
InChIKeyLUPVQJBZDCMTLL-UHFFFAOYSA-N
XLogP3.94
TPSA142.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 53.94
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

1-(4-cyanophenyl)-3-(4-nitrophenyl)urea
CID 43386590
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
1-(4-chlorophenyl)-3-(3-cyanophenyl)urea
CID 721971
1-(4-nitrophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea
CID 8002734
1-[4-[4-(benzenesulfonamido)phenyl]sulfonylphenyl]-3-(4-nitrophenyl)urea
CID 156902705
1-(3-cyanophenyl)-3-pyridin-4-ylurea
CID 110706525
1-(3-cyanophenyl)-3-(4-formylphenyl)urea
CID 106912787
[4-(4-nitrophenyl)sulfonylphenyl]urea
CID 134093092
1-(3-cyanophenyl)-3-(4-methylidenearsanylphenyl)urea
CID 161267287
1-(3-cyanophenyl)-3-[4-(dimethylamino)phenyl]urea
CID 54344959
4-[(3-ethynylphenyl)carbamoylamino]benzenesulfonyl fluoride
CID 118560123
1-(3-chlorophenyl)-3-[4-(4-nitrophenyl)phenyl]urea
CID 16760870

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea (CID 22318883) is 1-(3-cyanophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea is N#Cc1cccc(NC(=O)Nc2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea?
The InChIKey is LUPVQJBZDCMTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O5S/c21-13-14-2-1-3-16(12-14)23-20(25)22-15-4-8-18(9-5-15)30(28,29)19-10-6-17(7-11-19)24(26)27/h1-12H,(H2,22,23,25).
What are the key properties of 1-(3-cyanophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea?
1-(3-cyanophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea has a molecular weight of 422.42 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[4-(4-nitrophenyl)sulfonylphenyl]urea is sourced from PubChem (CID 22318883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).