1-[bis(2-methylpropyl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea

C21H37N3O3S — CID 10645316

IUPAC1-[bis(2-methylpropyl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)CN(CC(C)C)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C21H37N3O3S/c1-14(2)12-24(13-15(3)4)28(26,27)23-21(25)22-20-18(16(5)6)10-9-11-19(20)17(7)8/h9-11,14-17H,12-13H2,1-8H3,(H2,22,23,25)
InChIKeyWIRQBKCANYJGBG-UHFFFAOYSA-N
MW411.61 g/mol
LogP4.91
Rot. Bonds9

About 1-[bis(2-methylpropyl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea

1-[bis(2-methylpropyl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 10645316) has the molecular formula C21H37N3O3S and a molecular weight of 411.61 g/mol. Its IUPAC name is 1-[bis(2-methylpropyl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[bis(2-methylpropyl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID10645316
Molecular FormulaC21H37N3O3S
Molecular Weight411.61 g/mol
Exact Mass411.26
IUPAC Name1-[bis(2-methylpropyl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)CN(CC(C)C)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C21H37N3O3S/c1-14(2)12-24(13-15(3)4)28(26,27)23-21(25)22-20-18(16(5)6)10-9-11-19(20)17(7)8/h9-11,14-17H,12-13H2,1-8H3,(H2,22,23,25)
InChIKeyWIRQBKCANYJGBG-UHFFFAOYSA-N
XLogP4.91
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.61
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-methylpropyl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[bis(2-methylpropyl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 10645316) is 1-[bis(2-methylpropyl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[bis(2-methylpropyl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[bis(2-methylpropyl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea is CC(C)CN(CC(C)C)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1-[bis(2-methylpropyl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is WIRQBKCANYJGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O3S/c1-14(2)12-24(13-15(3)4)28(26,27)23-21(25)22-20-18(16(5)6)10-9-11-19(20)17(7)8/h9-11,14-17H,12-13H2,1-8H3,(H2,22,23,25).
What are the key properties of 1-[bis(2-methylpropyl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[bis(2-methylpropyl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 411.61 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-methylpropyl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 10645316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).