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

C23H41N3O3S — CID 10812980

IUPAC1-[bis(3-methylbutyl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)CCN(CCC(C)C)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C23H41N3O3S/c1-16(2)12-14-26(15-13-17(3)4)30(28,29)25-23(27)24-22-20(18(5)6)10-9-11-21(22)19(7)8/h9-11,16-19H,12-15H2,1-8H3,(H2,24,25,27)
InChIKeyWXJIEMNZTNJNML-UHFFFAOYSA-N
MW439.67 g/mol
LogP5.69
Rot. Bonds11

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

1-[bis(3-methylbutyl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea (PubChem CID 10812980) has the molecular formula C23H41N3O3S and a molecular weight of 439.67 g/mol. Its IUPAC name is 1-[bis(3-methylbutyl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea.

Molecular Properties

Compound Name1-[bis(3-methylbutyl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea
PubChem CID10812980
Molecular FormulaC23H41N3O3S
Molecular Weight439.67 g/mol
Exact Mass439.29
IUPAC Name1-[bis(3-methylbutyl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea
SMILESCC(C)CCN(CCC(C)C)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C23H41N3O3S/c1-16(2)12-14-26(15-13-17(3)4)30(28,29)25-23(27)24-22-20(18(5)6)10-9-11-21(22)19(7)8/h9-11,16-19H,12-15H2,1-8H3,(H2,24,25,27)
InChIKeyWXJIEMNZTNJNML-UHFFFAOYSA-N
XLogP5.69
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.67
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(3-methylbutyl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The IUPAC name of 1-[bis(3-methylbutyl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea (CID 10812980) is 1-[bis(3-methylbutyl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea.
What is the SMILES notation for 1-[bis(3-methylbutyl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The canonical SMILES for 1-[bis(3-methylbutyl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea is CC(C)CCN(CCC(C)C)S(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of 1-[bis(3-methylbutyl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
The InChIKey is WXJIEMNZTNJNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N3O3S/c1-16(2)12-14-26(15-13-17(3)4)30(28,29)25-23(27)24-22-20(18(5)6)10-9-11-21(22)19(7)8/h9-11,16-19H,12-15H2,1-8H3,(H2,24,25,27).
What are the key properties of 1-[bis(3-methylbutyl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea?
1-[bis(3-methylbutyl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea has a molecular weight of 439.67 g/mol, XLogP of 5.69, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(3-methylbutyl)sulfamoyl]-3-[2,6-di(propan-2-yl)phenyl]urea is sourced from PubChem (CID 10812980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).