1-[2-chloro-5-(diethylsulfamoyl)phenyl]-3-(3-pyrazol-1-ylpropyl)urea

C17H24ClN5O3S — CID 55696278

IUPAC1-[2-chloro-5-(diethylsulfamoyl)phenyl]-3-(3-pyrazol-1-ylpropyl)urea
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)NCCCn2cccn2)c1
InChIInChI=1S/C17H24ClN5O3S/c1-3-23(4-2)27(25,26)14-7-8-15(18)16(13-14)21-17(24)19-9-5-11-22-12-6-10-20-22/h6-8,10,12-13H,3-5,9,11H2,1-2H3,(H2,19,21,24)
InChIKeySJBVNVMTXMDOKH-UHFFFAOYSA-N
MW413.93 g/mol
LogP2.78
Rot. Bonds9

About 1-[2-chloro-5-(diethylsulfamoyl)phenyl]-3-(3-pyrazol-1-ylpropyl)urea

1-[2-chloro-5-(diethylsulfamoyl)phenyl]-3-(3-pyrazol-1-ylpropyl)urea (PubChem CID 55696278) has the molecular formula C17H24ClN5O3S and a molecular weight of 413.93 g/mol. Its IUPAC name is 1-[2-chloro-5-(diethylsulfamoyl)phenyl]-3-(3-pyrazol-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[2-chloro-5-(diethylsulfamoyl)phenyl]-3-(3-pyrazol-1-ylpropyl)urea
PubChem CID55696278
Molecular FormulaC17H24ClN5O3S
Molecular Weight413.93 g/mol
Exact Mass413.13
IUPAC Name1-[2-chloro-5-(diethylsulfamoyl)phenyl]-3-(3-pyrazol-1-ylpropyl)urea
SMILESCCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)NCCCn2cccn2)c1
InChIInChI=1S/C17H24ClN5O3S/c1-3-23(4-2)27(25,26)14-7-8-15(18)16(13-14)21-17(24)19-9-5-11-22-12-6-10-20-22/h6-8,10,12-13H,3-5,9,11H2,1-2H3,(H2,19,21,24)
InChIKeySJBVNVMTXMDOKH-UHFFFAOYSA-N
XLogP2.78
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-(diethylsulfamoyl)-N-(3-pyrazol-1-ylpropyl)benzamide
CID 37394125
1-[2-chloro-5-(diethylsulfamoyl)phenyl]-3-[2-(1-methylpiperidin-4-yl)ethyl]urea
CID 56519934
1-(5-chloro-2-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 47199081
1-[2-chloro-5-(diethylsulfamoyl)phenyl]-3-[2-(N-methylanilino)propyl]urea
CID 55701839
N-[2-chloro-5-(diethylsulfamoyl)phenyl]pyridine-4-carboxamide
CID 2963512
N-[2-chloro-5-(diethylsulfamoyl)phenyl]-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 4315777
1-(3-methyl-4-pyridinyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 75438221
2-chloro-5-(diethylsulfamoyl)-N-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 60552354
1-(1,4-dimethyl-6-oxo-3-pyridinyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 71860456
N-[4-[2-chloro-5-(diethylsulfamoyl)anilino]-4-oxobutyl]-2-ethoxybenzamide
CID 55427118
(2S)-2-(azocan-1-yl)-N-[2-chloro-5-(diethylsulfamoyl)phenyl]propanamide
CID 8583559
(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methyl-N-(3-pyrazol-1-ylpropyl)butanamide
CID 37394130

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(diethylsulfamoyl)phenyl]-3-(3-pyrazol-1-ylpropyl)urea?
The IUPAC name of 1-[2-chloro-5-(diethylsulfamoyl)phenyl]-3-(3-pyrazol-1-ylpropyl)urea (CID 55696278) is 1-[2-chloro-5-(diethylsulfamoyl)phenyl]-3-(3-pyrazol-1-ylpropyl)urea.
What is the SMILES notation for 1-[2-chloro-5-(diethylsulfamoyl)phenyl]-3-(3-pyrazol-1-ylpropyl)urea?
The canonical SMILES for 1-[2-chloro-5-(diethylsulfamoyl)phenyl]-3-(3-pyrazol-1-ylpropyl)urea is CCN(CC)S(=O)(=O)c1ccc(Cl)c(NC(=O)NCCCn2cccn2)c1.
What is the InChIKey of 1-[2-chloro-5-(diethylsulfamoyl)phenyl]-3-(3-pyrazol-1-ylpropyl)urea?
The InChIKey is SJBVNVMTXMDOKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5O3S/c1-3-23(4-2)27(25,26)14-7-8-15(18)16(13-14)21-17(24)19-9-5-11-22-12-6-10-20-22/h6-8,10,12-13H,3-5,9,11H2,1-2H3,(H2,19,21,24).
What are the key properties of 1-[2-chloro-5-(diethylsulfamoyl)phenyl]-3-(3-pyrazol-1-ylpropyl)urea?
1-[2-chloro-5-(diethylsulfamoyl)phenyl]-3-(3-pyrazol-1-ylpropyl)urea has a molecular weight of 413.93 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(diethylsulfamoyl)phenyl]-3-(3-pyrazol-1-ylpropyl)urea is sourced from PubChem (CID 55696278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).