1-(2-hydroxy-2-methylbutyl)-3-[4-(propan-2-ylsulfonylmethyl)phenyl]urea

C16H26N2O4S — CID 56823994

IUPAC1-(2-hydroxy-2-methylbutyl)-3-[4-(propan-2-ylsulfonylmethyl)phenyl]urea
SMILESCCC(C)(O)CNC(=O)Nc1ccc(CS(=O)(=O)C(C)C)cc1
InChIInChI=1S/C16H26N2O4S/c1-5-16(4,20)11-17-15(19)18-14-8-6-13(7-9-14)10-23(21,22)12(2)3/h6-9,12,20H,5,10-11H2,1-4H3,(H2,17,18,19)
InChIKeyISLJOPKYZKCVDW-UHFFFAOYSA-N
MW342.46 g/mol
LogP2.29
Rot. Bonds7

About 1-(2-hydroxy-2-methylbutyl)-3-[4-(propan-2-ylsulfonylmethyl)phenyl]urea

1-(2-hydroxy-2-methylbutyl)-3-[4-(propan-2-ylsulfonylmethyl)phenyl]urea (PubChem CID 56823994) has the molecular formula C16H26N2O4S and a molecular weight of 342.46 g/mol. Its IUPAC name is 1-(2-hydroxy-2-methylbutyl)-3-[4-(propan-2-ylsulfonylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-hydroxy-2-methylbutyl)-3-[4-(propan-2-ylsulfonylmethyl)phenyl]urea
PubChem CID56823994
Molecular FormulaC16H26N2O4S
Molecular Weight342.46 g/mol
Exact Mass342.16
IUPAC Name1-(2-hydroxy-2-methylbutyl)-3-[4-(propan-2-ylsulfonylmethyl)phenyl]urea
SMILESCCC(C)(O)CNC(=O)Nc1ccc(CS(=O)(=O)C(C)C)cc1
InChIInChI=1S/C16H26N2O4S/c1-5-16(4,20)11-17-15(19)18-14-8-6-13(7-9-14)10-23(21,22)12(2)3/h6-9,12,20H,5,10-11H2,1-4H3,(H2,17,18,19)
InChIKeyISLJOPKYZKCVDW-UHFFFAOYSA-N
XLogP2.29
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-hydroxy-2-methylbutyl]-3-(4-methylphenyl)urea
CID 94799282
1-(4-chlorophenyl)-3-[(2R)-2-hydroxy-2-methylbutyl]urea
CID 94797935
1-(4-chlorophenyl)-3-(2-hydroxy-2-methylbutyl)urea
CID 47093325
1-[(2S)-2-hydroxy-2-methylbutyl]-3-phenylurea
CID 94797729
1-(2-hydroxy-2-methylbutyl)-3-(4-nitrophenyl)urea
CID 62651901
1-[[(2R)-oxolan-2-yl]methyl]-3-[4-(propan-2-ylsulfonylmethyl)phenyl]urea
CID 94427132
1-(3-acetylphenyl)-3-[4-(propan-2-ylsulfonylmethyl)phenyl]urea
CID 51130126
1-(3-fluorophenyl)-3-(2-hydroxy-2-methylbutyl)urea
CID 62734848
1-(4-chlorophenyl)-3-(2-hydroxy-2-methylpentyl)urea
CID 113234927
1-(2,2-dimethylpropyl)-3-[4-[1-(methylamino)ethyl]phenyl]urea
CID 61341881
1-[4-(1-aminoethyl)phenyl]-3-(2-methyl-2-methylsulfonylpropyl)urea
CID 79558826
N-[[3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]phenyl]methyl]-N-methylacetamide
CID 95168016

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-methylbutyl)-3-[4-(propan-2-ylsulfonylmethyl)phenyl]urea?
The IUPAC name of 1-(2-hydroxy-2-methylbutyl)-3-[4-(propan-2-ylsulfonylmethyl)phenyl]urea (CID 56823994) is 1-(2-hydroxy-2-methylbutyl)-3-[4-(propan-2-ylsulfonylmethyl)phenyl]urea.
What is the SMILES notation for 1-(2-hydroxy-2-methylbutyl)-3-[4-(propan-2-ylsulfonylmethyl)phenyl]urea?
The canonical SMILES for 1-(2-hydroxy-2-methylbutyl)-3-[4-(propan-2-ylsulfonylmethyl)phenyl]urea is CCC(C)(O)CNC(=O)Nc1ccc(CS(=O)(=O)C(C)C)cc1.
What is the InChIKey of 1-(2-hydroxy-2-methylbutyl)-3-[4-(propan-2-ylsulfonylmethyl)phenyl]urea?
The InChIKey is ISLJOPKYZKCVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4S/c1-5-16(4,20)11-17-15(19)18-14-8-6-13(7-9-14)10-23(21,22)12(2)3/h6-9,12,20H,5,10-11H2,1-4H3,(H2,17,18,19).
What are the key properties of 1-(2-hydroxy-2-methylbutyl)-3-[4-(propan-2-ylsulfonylmethyl)phenyl]urea?
1-(2-hydroxy-2-methylbutyl)-3-[4-(propan-2-ylsulfonylmethyl)phenyl]urea has a molecular weight of 342.46 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-methylbutyl)-3-[4-(propan-2-ylsulfonylmethyl)phenyl]urea is sourced from PubChem (CID 56823994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).