[3-[[2,2-dimethylpropanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate

C18H29NO4S — CID 42775950

IUPAC[3-[[2,2-dimethylpropanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CN(CC(C)C)C(=O)C(C)(C)C)c1
InChIInChI=1S/C18H29NO4S/c1-7-24(21,22)23-16-10-8-9-15(11-16)13-19(12-14(2)3)17(20)18(4,5)6/h8-11,14H,7,12-13H2,1-6H3
InChIKeyRDHWADSOOJUHIU-UHFFFAOYSA-N
MW355.50 g/mol
LogP3.45
Rot. Bonds7

About [3-[[2,2-dimethylpropanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate

[3-[[2,2-dimethylpropanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 42775950) has the molecular formula C18H29NO4S and a molecular weight of 355.50 g/mol. Its IUPAC name is [3-[[2,2-dimethylpropanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[3-[[2,2-dimethylpropanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID42775950
Molecular FormulaC18H29NO4S
Molecular Weight355.50 g/mol
Exact Mass355.18
IUPAC Name[3-[[2,2-dimethylpropanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1cccc(CN(CC(C)C)C(=O)C(C)(C)C)c1
InChIInChI=1S/C18H29NO4S/c1-7-24(21,22)23-16-10-8-9-15(11-16)13-19(12-14(2)3)17(20)18(4,5)6/h8-11,14H,7,12-13H2,1-6H3
InChIKeyRDHWADSOOJUHIU-UHFFFAOYSA-N
XLogP3.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[2,2-dimethylpropanoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
CID 42775975
[3-[[2-methylpropyl-(2-phenylacetyl)amino]methyl]phenyl] ethanesulfonate
CID 4197526
[3-[[(4-ethylbenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 4581489
[3-[[hexanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 4574820
[3-[[2-methylpropyl(octanoyl)amino]methyl]phenyl] ethanesulfonate
CID 4113115
[3-[[(3-fluorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 5081603
[3-[[(3-methylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate
CID 42776091
[3-[[ethylcarbamoyl(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4684039
[3-[[[(2S)-butan-2-yl]-(4-tert-butylbenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7494977
[3-[[(4-bromobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4148791
[3-[[[(2S)-2-ethylhexanoyl]-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 7127122
[3-[[(4-chlorobenzoyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4998712

Frequently Asked Questions

What is the IUPAC name of [3-[[2,2-dimethylpropanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [3-[[2,2-dimethylpropanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate (CID 42775950) is [3-[[2,2-dimethylpropanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [3-[[2,2-dimethylpropanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [3-[[2,2-dimethylpropanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1cccc(CN(CC(C)C)C(=O)C(C)(C)C)c1.
What is the InChIKey of [3-[[2,2-dimethylpropanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is RDHWADSOOJUHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4S/c1-7-24(21,22)23-16-10-8-9-15(11-16)13-19(12-14(2)3)17(20)18(4,5)6/h8-11,14H,7,12-13H2,1-6H3.
What are the key properties of [3-[[2,2-dimethylpropanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate?
[3-[[2,2-dimethylpropanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 355.50 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2,2-dimethylpropanoyl(2-methylpropyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 42775950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).