1-(2,2-dimethylpropyl)-3-[2-(4-propan-2-ylsulfonylphenyl)ethyl]urea

C17H28N2O3S — CID 110776126

IUPAC1-(2,2-dimethylpropyl)-3-[2-(4-propan-2-ylsulfonylphenyl)ethyl]urea
SMILESCC(C)S(=O)(=O)c1ccc(CCNC(=O)NCC(C)(C)C)cc1
InChIInChI=1S/C17H28N2O3S/c1-13(2)23(21,22)15-8-6-14(7-9-15)10-11-18-16(20)19-12-17(3,4)5/h6-9,13H,10-12H2,1-5H3,(H2,18,19,20)
InChIKeyIZCYVSJESCHUNZ-UHFFFAOYSA-N
MW340.49 g/mol
LogP2.76
Rot. Bonds6

About 1-(2,2-dimethylpropyl)-3-[2-(4-propan-2-ylsulfonylphenyl)ethyl]urea

1-(2,2-dimethylpropyl)-3-[2-(4-propan-2-ylsulfonylphenyl)ethyl]urea (PubChem CID 110776126) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-3-[2-(4-propan-2-ylsulfonylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-3-[2-(4-propan-2-ylsulfonylphenyl)ethyl]urea
PubChem CID110776126
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC Name1-(2,2-dimethylpropyl)-3-[2-(4-propan-2-ylsulfonylphenyl)ethyl]urea
SMILESCC(C)S(=O)(=O)c1ccc(CCNC(=O)NCC(C)(C)C)cc1
InChIInChI=1S/C17H28N2O3S/c1-13(2)23(21,22)15-8-6-14(7-9-15)10-11-18-16(20)19-12-17(3,4)5/h6-9,13H,10-12H2,1-5H3,(H2,18,19,20)
InChIKeyIZCYVSJESCHUNZ-UHFFFAOYSA-N
XLogP2.76
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,2-dimethylpropyl)-3-[2-(4-fluorophenyl)ethyl]urea
CID 110754997
1-(2,2-dimethylpropyl)-3-[2-(4-methylsulfanylphenyl)ethyl]urea
CID 110776095
[2-(4-propan-2-ylsulfonylphenyl)ethylamino]methanol
CID 115229349
2-fluoro-N-[2-(4-propan-2-ylsulfonylphenyl)ethyl]benzamide
CID 110790773
N-[2-(4-propan-2-ylsulfonylphenyl)ethyl]methanesulfonamide
CID 110790782
1-(2-methyl-2-phenylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 35664316
2-(4-propan-2-ylsulfonylphenyl)ethanol
CID 69406011
1-[2-(dimethylsulfamoylamino)ethyl]-4-propan-2-ylsulfonylbenzene
CID 110790785
N-(2,2-dimethylpropyl)-3-[4-(2-phenylethylsulfamoyl)phenyl]propanamide
CID 100796411
N-(3-methylbutyl)-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 110771442
1-(2,2-dimethylpropyl)-3-[2-(3-fluoro-4-methoxyphenyl)ethyl]urea
CID 110775671
3-[2-(4-tert-butylphenyl)ethylcarbamoylamino]-2,2-dimethylpropanamide
CID 87003610

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-3-[2-(4-propan-2-ylsulfonylphenyl)ethyl]urea?
The IUPAC name of 1-(2,2-dimethylpropyl)-3-[2-(4-propan-2-ylsulfonylphenyl)ethyl]urea (CID 110776126) is 1-(2,2-dimethylpropyl)-3-[2-(4-propan-2-ylsulfonylphenyl)ethyl]urea.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-3-[2-(4-propan-2-ylsulfonylphenyl)ethyl]urea?
The canonical SMILES for 1-(2,2-dimethylpropyl)-3-[2-(4-propan-2-ylsulfonylphenyl)ethyl]urea is CC(C)S(=O)(=O)c1ccc(CCNC(=O)NCC(C)(C)C)cc1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-3-[2-(4-propan-2-ylsulfonylphenyl)ethyl]urea?
The InChIKey is IZCYVSJESCHUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-13(2)23(21,22)15-8-6-14(7-9-15)10-11-18-16(20)19-12-17(3,4)5/h6-9,13H,10-12H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-(2,2-dimethylpropyl)-3-[2-(4-propan-2-ylsulfonylphenyl)ethyl]urea?
1-(2,2-dimethylpropyl)-3-[2-(4-propan-2-ylsulfonylphenyl)ethyl]urea has a molecular weight of 340.49 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-3-[2-(4-propan-2-ylsulfonylphenyl)ethyl]urea is sourced from PubChem (CID 110776126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).