1-[3-(methylsulfamoyl)phenyl]-3-[1-(3-phenylpropanoyl)piperidin-4-yl]urea

C22H28N4O4S — CID 47041937

IUPAC1-[3-(methylsulfamoyl)phenyl]-3-[1-(3-phenylpropanoyl)piperidin-4-yl]urea
SMILESCNS(=O)(=O)c1cccc(NC(=O)NC2CCN(C(=O)CCc3ccccc3)CC2)c1
InChIInChI=1S/C22H28N4O4S/c1-23-31(29,30)20-9-5-8-19(16-20)25-22(28)24-18-12-14-26(15-13-18)21(27)11-10-17-6-3-2-4-7-17/h2-9,16,18,23H,10-15H2,1H3,(H2,24,25,28)
InChIKeyDHUALQXQRGMRSD-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.34
Rot. Bonds7

About 1-[3-(methylsulfamoyl)phenyl]-3-[1-(3-phenylpropanoyl)piperidin-4-yl]urea

1-[3-(methylsulfamoyl)phenyl]-3-[1-(3-phenylpropanoyl)piperidin-4-yl]urea (PubChem CID 47041937) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 1-[3-(methylsulfamoyl)phenyl]-3-[1-(3-phenylpropanoyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[3-(methylsulfamoyl)phenyl]-3-[1-(3-phenylpropanoyl)piperidin-4-yl]urea
PubChem CID47041937
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name1-[3-(methylsulfamoyl)phenyl]-3-[1-(3-phenylpropanoyl)piperidin-4-yl]urea
SMILESCNS(=O)(=O)c1cccc(NC(=O)NC2CCN(C(=O)CCc3ccccc3)CC2)c1
InChIInChI=1S/C22H28N4O4S/c1-23-31(29,30)20-9-5-8-19(16-20)25-22(28)24-18-12-14-26(15-13-18)21(27)11-10-17-6-3-2-4-7-17/h2-9,16,18,23H,10-15H2,1H3,(H2,24,25,28)
InChIKeyDHUALQXQRGMRSD-UHFFFAOYSA-N
XLogP2.34
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyclopentylsulfonylphenyl)-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 46410338
1-[1-[4-(methylamino)butanoyl]piperidin-4-yl]-3-phenylurea;hydrochloride
CID 119750416
N-[1-(3-phenylpropanoyl)piperidin-4-yl]cyclopropanecarboxamide
CID 110820836
1-[3-(methylamino)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 81425109
4-[3-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-oxopropyl]-N-methylbenzenesulfonamide
CID 119624651
N-(3-methylphenyl)-1-(3-phenylpropanoyl)piperidine-4-carboxamide
CID 113006134
(2R)-2-amino-N-[1-(3-phenylpropanoyl)piperidin-4-yl]propanamide
CID 119295787
1-[1-(3-phenylpropanoyl)piperidin-4-yl]-3-(2,2,5,5-tetramethyl-4-oxohexan-3-yl)urea
CID 58363580
4-tert-butyl-N-[1-(3-phenylpropanoyl)piperidin-4-yl]benzenesulfonamide
CID 108566073
N-[1-(3-phenylpropanoyl)piperidin-4-yl]prop-2-enamide
CID 166406035
2,2,2-trifluoro-N-[1-(3-phenylpropanoyl)piperidin-4-yl]acetamide
CID 108548737
1-[1-(3-methylbutanoyl)piperidin-4-yl]-3-phenylurea
CID 110638001

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylsulfamoyl)phenyl]-3-[1-(3-phenylpropanoyl)piperidin-4-yl]urea?
The IUPAC name of 1-[3-(methylsulfamoyl)phenyl]-3-[1-(3-phenylpropanoyl)piperidin-4-yl]urea (CID 47041937) is 1-[3-(methylsulfamoyl)phenyl]-3-[1-(3-phenylpropanoyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[3-(methylsulfamoyl)phenyl]-3-[1-(3-phenylpropanoyl)piperidin-4-yl]urea?
The canonical SMILES for 1-[3-(methylsulfamoyl)phenyl]-3-[1-(3-phenylpropanoyl)piperidin-4-yl]urea is CNS(=O)(=O)c1cccc(NC(=O)NC2CCN(C(=O)CCc3ccccc3)CC2)c1.
What is the InChIKey of 1-[3-(methylsulfamoyl)phenyl]-3-[1-(3-phenylpropanoyl)piperidin-4-yl]urea?
The InChIKey is DHUALQXQRGMRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-23-31(29,30)20-9-5-8-19(16-20)25-22(28)24-18-12-14-26(15-13-18)21(27)11-10-17-6-3-2-4-7-17/h2-9,16,18,23H,10-15H2,1H3,(H2,24,25,28).
What are the key properties of 1-[3-(methylsulfamoyl)phenyl]-3-[1-(3-phenylpropanoyl)piperidin-4-yl]urea?
1-[3-(methylsulfamoyl)phenyl]-3-[1-(3-phenylpropanoyl)piperidin-4-yl]urea has a molecular weight of 444.56 g/mol, XLogP of 2.34, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylsulfamoyl)phenyl]-3-[1-(3-phenylpropanoyl)piperidin-4-yl]urea is sourced from PubChem (CID 47041937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).