1-[4-[3-propoxypropyl(propyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

C22H32N4O4S — CID 138750902

IUPAC1-[4-[3-propoxypropyl(propyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCCCOCCCN(CCC)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C22H32N4O4S/c1-3-13-26(14-6-16-30-15-4-2)31(28,29)21-10-8-20(9-11-21)25-22(27)24-18-19-7-5-12-23-17-19/h5,7-12,17H,3-4,6,13-16,18H2,1-2H3,(H2,24,25,27)
InChIKeyOLXXCFNSMMLLJD-UHFFFAOYSA-N
MW448.59 g/mol
LogP3.62
Rot. Bonds13

About 1-[4-[3-propoxypropyl(propyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea

1-[4-[3-propoxypropyl(propyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (PubChem CID 138750902) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is 1-[4-[3-propoxypropyl(propyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[3-propoxypropyl(propyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
PubChem CID138750902
Molecular FormulaC22H32N4O4S
Molecular Weight448.59 g/mol
Exact Mass448.21
IUPAC Name1-[4-[3-propoxypropyl(propyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
SMILESCCCOCCCN(CCC)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C22H32N4O4S/c1-3-13-26(14-6-16-30-15-4-2)31(28,29)21-10-8-20(9-11-21)25-22(27)24-18-19-7-5-12-23-17-19/h5,7-12,17H,3-4,6,13-16,18H2,1-2H3,(H2,24,25,27)
InChIKeyOLXXCFNSMMLLJD-UHFFFAOYSA-N
XLogP3.62
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.62
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

4-(pyridin-3-ylmethylcarbamoylamino)benzenesulfonic acid
CID 127560849
1-(4-decoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 5217676
1-[4-[(4-chlorophenyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611091
1-[4-[cyclohexylmethyl(fluoro)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 87075137
1-[4-[(3-fluorocyclohexyl)methyl-methylsulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 140618972
1-[4-[(2-methyl-3-pyridinyl)sulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610637
N,N-diethyl-4-(pyridin-3-ylmethylcarbamoylamino)benzamide
CID 52541173
1-[4-[hydroxy(oxido)amino]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 163182359
1-[4-(8-azabicyclo[3.2.1]octan-8-ylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610981
1-(4-acetylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 17280574
1-[4-(6-methoxynaphthalen-2-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66611293
1-[4-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methylsulfonyl]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 160624741

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-propoxypropyl(propyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The IUPAC name of 1-[4-[3-propoxypropyl(propyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea (CID 138750902) is 1-[4-[3-propoxypropyl(propyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea.
What is the SMILES notation for 1-[4-[3-propoxypropyl(propyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The canonical SMILES for 1-[4-[3-propoxypropyl(propyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is CCCOCCCN(CCC)S(=O)(=O)c1ccc(NC(=O)NCc2cccnc2)cc1.
What is the InChIKey of 1-[4-[3-propoxypropyl(propyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
The InChIKey is OLXXCFNSMMLLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4S/c1-3-13-26(14-6-16-30-15-4-2)31(28,29)21-10-8-20(9-11-21)25-22(27)24-18-19-7-5-12-23-17-19/h5,7-12,17H,3-4,6,13-16,18H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-[4-[3-propoxypropyl(propyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea?
1-[4-[3-propoxypropyl(propyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea has a molecular weight of 448.59 g/mol, XLogP of 3.62, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-propoxypropyl(propyl)sulfamoyl]phenyl]-3-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 138750902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).