1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea

C24H34N4O3S — CID 112807006

IUPAC1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
SMILESCC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C24H34N4O3S/c1-19(2)27-32(30,31)18-23-8-4-3-7-22(23)16-26-24(29)25-15-20-9-11-21(12-10-20)17-28-13-5-6-14-28/h3-4,7-12,19,27H,5-6,13-18H2,1-2H3,(H2,25,26,29)
InChIKeyCKGGJNFUBKNXKH-UHFFFAOYSA-N
MW458.63 g/mol
LogP3.11
Rot. Bonds10

About 1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea

1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea (PubChem CID 112807006) has the molecular formula C24H34N4O3S and a molecular weight of 458.63 g/mol. Its IUPAC name is 1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
PubChem CID112807006
Molecular FormulaC24H34N4O3S
Molecular Weight458.63 g/mol
Exact Mass458.24
IUPAC Name1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
SMILESCC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C24H34N4O3S/c1-19(2)27-32(30,31)18-23-8-4-3-7-22(23)16-26-24(29)25-15-20-9-11-21(12-10-20)17-28-13-5-6-14-28/h3-4,7-12,19,27H,5-6,13-18H2,1-2H3,(H2,25,26,29)
InChIKeyCKGGJNFUBKNXKH-UHFFFAOYSA-N
XLogP3.11
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.63
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea with MolForge

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Related Compounds

2-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 31945509
1-phenyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea
CID 17405433
N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 110934317
N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110934316
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111132029
2,6-dichloro-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]benzamide
CID 112803909
1-naphthalen-1-yl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]urea
CID 24616463
(2S)-2-amino-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 119307075
2-methyl-1-(2-piperidin-1-ylethyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111415851
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111324778
2-amino-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]acetamide
CID 119307081
(2S)-2-amino-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide;hydrochloride
CID 119307074

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea (CID 112807006) is 1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea is CC(C)NS(=O)(=O)Cc1ccccc1CNC(=O)NCc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The InChIKey is CKGGJNFUBKNXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3S/c1-19(2)27-32(30,31)18-23-8-4-3-7-22(23)16-26-24(29)25-15-20-9-11-21(12-10-20)17-28-13-5-6-14-28/h3-4,7-12,19,27H,5-6,13-18H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea has a molecular weight of 458.63 g/mol, XLogP of 3.11, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 112807006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).