[2-[[propan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] propane-2-sulfonate

C17H28N2O4S — CID 42811610

IUPAC[2-[[propan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] propane-2-sulfonate
SMILESCC(C)NC(=O)N(Cc1ccccc1OS(=O)(=O)C(C)C)C(C)C
InChIInChI=1S/C17H28N2O4S/c1-12(2)18-17(20)19(13(3)4)11-15-9-7-8-10-16(15)23-24(21,22)14(5)6/h7-10,12-14H,11H2,1-6H3,(H,18,20)
InChIKeyPTPCPTJVBSHZJI-UHFFFAOYSA-N
MW356.49 g/mol
LogP3.13
Rot. Bonds7

About [2-[[propan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] propane-2-sulfonate

[2-[[propan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] propane-2-sulfonate (PubChem CID 42811610) has the molecular formula C17H28N2O4S and a molecular weight of 356.49 g/mol. Its IUPAC name is [2-[[propan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] propane-2-sulfonate.

Molecular Properties

Compound Name[2-[[propan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] propane-2-sulfonate
PubChem CID42811610
Molecular FormulaC17H28N2O4S
Molecular Weight356.49 g/mol
Exact Mass356.18
IUPAC Name[2-[[propan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] propane-2-sulfonate
SMILESCC(C)NC(=O)N(Cc1ccccc1OS(=O)(=O)C(C)C)C(C)C
InChIInChI=1S/C17H28N2O4S/c1-12(2)18-17(20)19(13(3)4)11-15-9-7-8-10-16(15)23-24(21,22)14(5)6/h7-10,12-14H,11H2,1-6H3,(H,18,20)
InChIKeyPTPCPTJVBSHZJI-UHFFFAOYSA-N
XLogP3.13
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[[(2R)-butan-2-yl]-(propan-2-ylcarbamoyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 93302030
[2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71955664
1-benzyl-3-[(2-methoxyphenyl)methyl]-1-propan-2-ylurea
CID 108897327
3-[(2-methoxyphenyl)methyl-propan-2-ylamino]propanoic acid
CID 60833930
(2R)-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125046414
1-[(2-fluorophenyl)methyl]-1-methyl-3-propan-2-ylurea
CID 115575226
1,1-dibenzyl-3-propan-2-ylurea
CID 23988482
[2-[[cyclobutanecarbonyl(propan-2-yl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 71956617
[2-[[butan-2-yl(cyclobutanecarbonyl)amino]methyl]phenyl] 4-acetamidobenzenesulfonate
CID 46135288
[2-(2-aminopropyl)phenyl] hydrogen sulfate
CID 67113989
1-benzyl-3-ethyl-1-propan-2-ylurea
CID 108890429
N-[(2-chlorophenyl)methyl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 132683737

Frequently Asked Questions

What is the IUPAC name of [2-[[propan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] propane-2-sulfonate?
The IUPAC name of [2-[[propan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] propane-2-sulfonate (CID 42811610) is [2-[[propan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] propane-2-sulfonate.
What is the SMILES notation for [2-[[propan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] propane-2-sulfonate?
The canonical SMILES for [2-[[propan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] propane-2-sulfonate is CC(C)NC(=O)N(Cc1ccccc1OS(=O)(=O)C(C)C)C(C)C.
What is the InChIKey of [2-[[propan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] propane-2-sulfonate?
The InChIKey is PTPCPTJVBSHZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4S/c1-12(2)18-17(20)19(13(3)4)11-15-9-7-8-10-16(15)23-24(21,22)14(5)6/h7-10,12-14H,11H2,1-6H3,(H,18,20).
What are the key properties of [2-[[propan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] propane-2-sulfonate?
[2-[[propan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] propane-2-sulfonate has a molecular weight of 356.49 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[propan-2-yl(propan-2-ylcarbamoyl)amino]methyl]phenyl] propane-2-sulfonate is sourced from PubChem (CID 42811610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).