1-[2,6-bis(propan-2-ylamino)phenyl]-1-(9H-fluoren-9-yl)-3-(9H-fluoren-9-ylsulfamoyl)urea

C39H39N5O3S — CID 67830246

IUPAC1-[2,6-bis(propan-2-ylamino)phenyl]-1-(9H-fluoren-9-yl)-3-(9H-fluoren-9-ylsulfamoyl)urea
SMILESCC(C)Nc1cccc(NC(C)C)c1N(C(=O)NS(=O)(=O)NC1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C39H39N5O3S/c1-24(2)40-34-22-13-23-35(41-25(3)4)38(34)44(37-32-20-11-7-16-28(32)29-17-8-12-21-33(29)37)39(45)43-48(46,47)42-36-30-18-9-5-14-26(30)27-15-6-10-19-31(27)36/h5-25,36-37,40-42H,1-4H3,(H,43,45)
InChIKeyXCJRRULHXGCRQW-UHFFFAOYSA-N
MW657.84 g/mol
LogP8.22
Rot. Bonds9

About 1-[2,6-bis(propan-2-ylamino)phenyl]-1-(9H-fluoren-9-yl)-3-(9H-fluoren-9-ylsulfamoyl)urea

1-[2,6-bis(propan-2-ylamino)phenyl]-1-(9H-fluoren-9-yl)-3-(9H-fluoren-9-ylsulfamoyl)urea (PubChem CID 67830246) has the molecular formula C39H39N5O3S and a molecular weight of 657.84 g/mol. Its IUPAC name is 1-[2,6-bis(propan-2-ylamino)phenyl]-1-(9H-fluoren-9-yl)-3-(9H-fluoren-9-ylsulfamoyl)urea.

Molecular Properties

Compound Name1-[2,6-bis(propan-2-ylamino)phenyl]-1-(9H-fluoren-9-yl)-3-(9H-fluoren-9-ylsulfamoyl)urea
PubChem CID67830246
Molecular FormulaC39H39N5O3S
Molecular Weight657.84 g/mol
Exact Mass657.28
IUPAC Name1-[2,6-bis(propan-2-ylamino)phenyl]-1-(9H-fluoren-9-yl)-3-(9H-fluoren-9-ylsulfamoyl)urea
SMILESCC(C)Nc1cccc(NC(C)C)c1N(C(=O)NS(=O)(=O)NC1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C39H39N5O3S/c1-24(2)40-34-22-13-23-35(41-25(3)4)38(34)44(37-32-20-11-7-16-28(32)29-17-8-12-21-33(29)37)39(45)43-48(46,47)42-36-30-18-9-5-14-26(30)27-15-6-10-19-31(27)36/h5-25,36-37,40-42H,1-4H3,(H,43,45)
InChIKeyXCJRRULHXGCRQW-UHFFFAOYSA-N
XLogP8.22
TPSA102.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.84
LogP ≤ 58.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2,6-bis(propan-2-ylamino)phenyl]-1-(9H-fluoren-9-yl)-3-(9H-fluoren-9-ylsulfamoyl)urea?
The IUPAC name of 1-[2,6-bis(propan-2-ylamino)phenyl]-1-(9H-fluoren-9-yl)-3-(9H-fluoren-9-ylsulfamoyl)urea (CID 67830246) is 1-[2,6-bis(propan-2-ylamino)phenyl]-1-(9H-fluoren-9-yl)-3-(9H-fluoren-9-ylsulfamoyl)urea.
What is the SMILES notation for 1-[2,6-bis(propan-2-ylamino)phenyl]-1-(9H-fluoren-9-yl)-3-(9H-fluoren-9-ylsulfamoyl)urea?
The canonical SMILES for 1-[2,6-bis(propan-2-ylamino)phenyl]-1-(9H-fluoren-9-yl)-3-(9H-fluoren-9-ylsulfamoyl)urea is CC(C)Nc1cccc(NC(C)C)c1N(C(=O)NS(=O)(=O)NC1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21.
What is the InChIKey of 1-[2,6-bis(propan-2-ylamino)phenyl]-1-(9H-fluoren-9-yl)-3-(9H-fluoren-9-ylsulfamoyl)urea?
The InChIKey is XCJRRULHXGCRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N5O3S/c1-24(2)40-34-22-13-23-35(41-25(3)4)38(34)44(37-32-20-11-7-16-28(32)29-17-8-12-21-33(29)37)39(45)43-48(46,47)42-36-30-18-9-5-14-26(30)27-15-6-10-19-31(27)36/h5-25,36-37,40-42H,1-4H3,(H,43,45).
What are the key properties of 1-[2,6-bis(propan-2-ylamino)phenyl]-1-(9H-fluoren-9-yl)-3-(9H-fluoren-9-ylsulfamoyl)urea?
1-[2,6-bis(propan-2-ylamino)phenyl]-1-(9H-fluoren-9-yl)-3-(9H-fluoren-9-ylsulfamoyl)urea has a molecular weight of 657.84 g/mol, XLogP of 8.22, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-bis(propan-2-ylamino)phenyl]-1-(9H-fluoren-9-yl)-3-(9H-fluoren-9-ylsulfamoyl)urea is sourced from PubChem (CID 67830246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).