1-[4-[(2-benzoylphenyl)sulfamoyl]phenyl]-3-(3-piperidin-1-ylpropyl)urea

C28H32N4O4S — CID 24895452

IUPAC1-[4-[(2-benzoylphenyl)sulfamoyl]phenyl]-3-(3-piperidin-1-ylpropyl)urea
SMILESO=C(NCCCN1CCCCC1)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C28H32N4O4S/c33-27(22-10-3-1-4-11-22)25-12-5-6-13-26(25)31-37(35,36)24-16-14-23(15-17-24)30-28(34)29-18-9-21-32-19-7-2-8-20-32/h1,3-6,10-17,31H,2,7-9,18-21H2,(H2,29,30,34)
InChIKeyKZLRUEFFWHYSAT-UHFFFAOYSA-N
MW520.66 g/mol
LogP4.72
Rot. Bonds10

About 1-[4-[(2-benzoylphenyl)sulfamoyl]phenyl]-3-(3-piperidin-1-ylpropyl)urea

1-[4-[(2-benzoylphenyl)sulfamoyl]phenyl]-3-(3-piperidin-1-ylpropyl)urea (PubChem CID 24895452) has the molecular formula C28H32N4O4S and a molecular weight of 520.66 g/mol. Its IUPAC name is 1-[4-[(2-benzoylphenyl)sulfamoyl]phenyl]-3-(3-piperidin-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[4-[(2-benzoylphenyl)sulfamoyl]phenyl]-3-(3-piperidin-1-ylpropyl)urea
PubChem CID24895452
Molecular FormulaC28H32N4O4S
Molecular Weight520.66 g/mol
Exact Mass520.21
IUPAC Name1-[4-[(2-benzoylphenyl)sulfamoyl]phenyl]-3-(3-piperidin-1-ylpropyl)urea
SMILESO=C(NCCCN1CCCCC1)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1
InChIInChI=1S/C28H32N4O4S/c33-27(22-10-3-1-4-11-22)25-12-5-6-13-26(25)31-37(35,36)24-16-14-23(15-17-24)30-28(34)29-18-9-21-32-19-7-2-8-20-32/h1,3-6,10-17,31H,2,7-9,18-21H2,(H2,29,30,34)
InChIKeyKZLRUEFFWHYSAT-UHFFFAOYSA-N
XLogP4.72
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminophenyl)-3-(3-pyrrolidin-1-ylpropyl)urea
CID 62991029
1-(4-bromophenyl)-3-(4-piperidin-1-ylbutyl)urea
CID 46831360
1-(4-acetylphenyl)-3-(4-pyrrolidin-1-ylbutyl)urea
CID 87006985
1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 62993591
N-(2-benzoylphenyl)-4-tert-butylbenzenesulfonamide
CID 10883729
2-[(4-acetamidophenyl)sulfonylamino]benzoic acid
CID 3863821
N-[2-oxo-2-(3-piperidin-1-ylpropylamino)ethyl]-4-[(4-phenoxyphenyl)sulfamoyl]benzamide
CID 71008233
N-[2-(azepan-1-yl)ethyl]-4-[(2-methylphenyl)sulfamoyl]benzamide
CID 37295302
1-benzyl-3-[4-[(2-chlorophenyl)sulfamoyl]phenyl]urea
CID 135223291
3-(3-pyrrolidin-1-ylpropylcarbamoylamino)pyridine-2-carboxylic acid
CID 104743602
1-(3-nitrophenyl)-3-(3-piperidin-1-ylpropyl)urea
CID 24626894
1-(4-piperidin-1-ylbutyl)-3-(4-thiophen-2-ylphenyl)urea
CID 59152408

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-benzoylphenyl)sulfamoyl]phenyl]-3-(3-piperidin-1-ylpropyl)urea?
The IUPAC name of 1-[4-[(2-benzoylphenyl)sulfamoyl]phenyl]-3-(3-piperidin-1-ylpropyl)urea (CID 24895452) is 1-[4-[(2-benzoylphenyl)sulfamoyl]phenyl]-3-(3-piperidin-1-ylpropyl)urea.
What is the SMILES notation for 1-[4-[(2-benzoylphenyl)sulfamoyl]phenyl]-3-(3-piperidin-1-ylpropyl)urea?
The canonical SMILES for 1-[4-[(2-benzoylphenyl)sulfamoyl]phenyl]-3-(3-piperidin-1-ylpropyl)urea is O=C(NCCCN1CCCCC1)Nc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[4-[(2-benzoylphenyl)sulfamoyl]phenyl]-3-(3-piperidin-1-ylpropyl)urea?
The InChIKey is KZLRUEFFWHYSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4S/c33-27(22-10-3-1-4-11-22)25-12-5-6-13-26(25)31-37(35,36)24-16-14-23(15-17-24)30-28(34)29-18-9-21-32-19-7-2-8-20-32/h1,3-6,10-17,31H,2,7-9,18-21H2,(H2,29,30,34).
What are the key properties of 1-[4-[(2-benzoylphenyl)sulfamoyl]phenyl]-3-(3-piperidin-1-ylpropyl)urea?
1-[4-[(2-benzoylphenyl)sulfamoyl]phenyl]-3-(3-piperidin-1-ylpropyl)urea has a molecular weight of 520.66 g/mol, XLogP of 4.72, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-benzoylphenyl)sulfamoyl]phenyl]-3-(3-piperidin-1-ylpropyl)urea is sourced from PubChem (CID 24895452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).