1-(benzimidazol-1-yl)-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea

C20H25N5O3S — CID 41482598

IUPAC1-(benzimidazol-1-yl)-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea
SMILESCCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)Nn2cnc3ccccc32)cc1
InChIInChI=1S/C20H25N5O3S/c1-4-24(5-2)29(27,28)17-12-10-16(11-13-17)15(3)22-20(26)23-25-14-21-18-8-6-7-9-19(18)25/h6-15H,4-5H2,1-3H3,(H2,22,23,26)/t15-/m0/s1
InChIKeyYLUUZIUHFJMMRP-HNNXBMFYSA-N
MW415.52 g/mol
LogP3.08
Rot. Bonds7

About 1-(benzimidazol-1-yl)-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea

1-(benzimidazol-1-yl)-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea (PubChem CID 41482598) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-(benzimidazol-1-yl)-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(benzimidazol-1-yl)-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea
PubChem CID41482598
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name1-(benzimidazol-1-yl)-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea
SMILESCCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)Nn2cnc3ccccc32)cc1
InChIInChI=1S/C20H25N5O3S/c1-4-24(5-2)29(27,28)17-12-10-16(11-13-17)15(3)22-20(26)23-25-14-21-18-8-6-7-9-19(18)25/h6-15H,4-5H2,1-3H3,(H2,22,23,26)/t15-/m0/s1
InChIKeyYLUUZIUHFJMMRP-HNNXBMFYSA-N
XLogP3.08
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(benzimidazol-1-yl)-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea?
The IUPAC name of 1-(benzimidazol-1-yl)-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea (CID 41482598) is 1-(benzimidazol-1-yl)-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-(benzimidazol-1-yl)-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea?
The canonical SMILES for 1-(benzimidazol-1-yl)-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea is CCN(CC)S(=O)(=O)c1ccc([C@H](C)NC(=O)Nn2cnc3ccccc32)cc1.
What is the InChIKey of 1-(benzimidazol-1-yl)-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea?
The InChIKey is YLUUZIUHFJMMRP-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-4-24(5-2)29(27,28)17-12-10-16(11-13-17)15(3)22-20(26)23-25-14-21-18-8-6-7-9-19(18)25/h6-15H,4-5H2,1-3H3,(H2,22,23,26)/t15-/m0/s1.
What are the key properties of 1-(benzimidazol-1-yl)-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea?
1-(benzimidazol-1-yl)-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea has a molecular weight of 415.52 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzimidazol-1-yl)-3-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]urea is sourced from PubChem (CID 41482598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).