1-(4-nitrophenyl)-3-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]urea

C22H22N4O5S — CID 166423466

IUPAC1-(4-nitrophenyl)-3-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]urea
SMILESCC(C)c1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C22H22N4O5S/c1-15(2)16-3-5-19(6-4-16)25-32(30,31)21-13-9-18(10-14-21)24-22(27)23-17-7-11-20(12-8-17)26(28)29/h3-15,25H,1-2H3,(H2,23,24,27)
InChIKeyZUTJDYAVDGCNAJ-UHFFFAOYSA-N
MW454.51 g/mol
LogP5.16
Rot. Bonds7

About 1-(4-nitrophenyl)-3-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]urea

1-(4-nitrophenyl)-3-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]urea (PubChem CID 166423466) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-3-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]urea.

Molecular Properties

Compound Name1-(4-nitrophenyl)-3-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]urea
PubChem CID166423466
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC Name1-(4-nitrophenyl)-3-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]urea
SMILESCC(C)c1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)cc1
InChIInChI=1S/C22H22N4O5S/c1-15(2)16-3-5-19(6-4-16)25-32(30,31)21-13-9-18(10-14-21)24-22(27)23-17-7-11-20(12-8-17)26(28)29/h3-15,25H,1-2H3,(H2,23,24,27)
InChIKeyZUTJDYAVDGCNAJ-UHFFFAOYSA-N
XLogP5.16
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 55.16
H-Bond Donors ≤ 53
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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Related Compounds

1-[4-[4-(benzenesulfonamido)phenyl]sulfonylphenyl]-3-(4-nitrophenyl)urea
CID 156902705
N-[4-[(2R)-butan-2-yl]phenyl]-4-nitrobenzenesulfonamide
CID 796582
3-[(4-nitrophenyl)sulfonylamino]-N-(4-propan-2-ylphenyl)propanamide
CID 17192941
2-methyl-N-[4-[(4-propan-2-ylphenyl)sulfonylamino]phenyl]propanamide
CID 26965637
1-(4-chlorophenyl)-3-[2-[(4-nitrophenyl)sulfonylamino]phenyl]urea
CID 171352632
4-[(4-propan-2-ylphenyl)sulfonylamino]benzoic acid
CID 7574220
1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-(4-nitrophenyl)urea
CID 3500250
N-butan-2-yl-4-[(4-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 3384458
1-(4-chlorophenyl)sulfonyl-3-(4-nitrophenyl)urea
CID 134114974
1-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)urea
CID 4604602
N-[4-(benzenesulfonamido)phenyl]-4-nitrobenzamide
CID 4230434
N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-4-propan-2-ylbenzamide
CID 3628664

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-3-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]urea?
The IUPAC name of 1-(4-nitrophenyl)-3-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]urea (CID 166423466) is 1-(4-nitrophenyl)-3-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]urea.
What is the SMILES notation for 1-(4-nitrophenyl)-3-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]urea?
The canonical SMILES for 1-(4-nitrophenyl)-3-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]urea is CC(C)c1ccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-3-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]urea?
The InChIKey is ZUTJDYAVDGCNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-15(2)16-3-5-19(6-4-16)25-32(30,31)21-13-9-18(10-14-21)24-22(27)23-17-7-11-20(12-8-17)26(28)29/h3-15,25H,1-2H3,(H2,23,24,27).
What are the key properties of 1-(4-nitrophenyl)-3-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]urea?
1-(4-nitrophenyl)-3-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]urea has a molecular weight of 454.51 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-3-[4-[(4-propan-2-ylphenyl)sulfamoyl]phenyl]urea is sourced from PubChem (CID 166423466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).