[4-[[tert-butylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate

C17H28N2O5S — CID 4545868

IUPAC[4-[[tert-butylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(CN(CCOC)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C17H28N2O5S/c1-6-25(21,22)24-15-9-7-14(8-10-15)13-19(11-12-23-5)16(20)18-17(2,3)4/h7-10H,6,11-13H2,1-5H3,(H,18,20)
InChIKeyPBOCXPDXGOZTAR-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.37
Rot. Bonds8

About [4-[[tert-butylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate

[4-[[tert-butylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate (PubChem CID 4545868) has the molecular formula C17H28N2O5S and a molecular weight of 372.49 g/mol. Its IUPAC name is [4-[[tert-butylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[4-[[tert-butylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
PubChem CID4545868
Molecular FormulaC17H28N2O5S
Molecular Weight372.49 g/mol
Exact Mass372.17
IUPAC Name[4-[[tert-butylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate
SMILESCCS(=O)(=O)Oc1ccc(CN(CCOC)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C17H28N2O5S/c1-6-25(21,22)24-15-9-7-14(8-10-15)13-19(11-12-23-5)16(20)18-17(2,3)4/h7-10H,6,11-13H2,1-5H3,(H,18,20)
InChIKeyPBOCXPDXGOZTAR-UHFFFAOYSA-N
XLogP2.37
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[Dimethylcarbamoyl(propan-2-yl)amino]methyl]phenyl] methanesulfonate
CID 46743596
4-{[(Ethylcarbamoyl)(2-methoxyethyl)amino]methyl}phenyl 4-fluorobenzene-1-sulfonate
CID 3356599
4-{[(Butan-2-YL)(butylcarbamoyl)amino]methyl}phenyl 4-fluorobenzene-1-sulfonate
CID 4541817
[4-[[[(2S)-butan-2-yl]-(tert-butylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 7262436
[4-[[(4-Fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]methyl]phenyl] propane-2-sulfonate
CID 8074843
3-{[(Tert-butylcarbamoyl)(2-methylpropyl)amino]methyl}phenyl propane-2-sulfonate
CID 8075139
4-{[(Propan-2-YL)[(propan-2-YL)carbamoyl]amino]methyl}phenyl 4-fluorobenzene-1-sulfonate
CID 8075400
3-{[(Tert-butylcarbamoyl)[(4-fluorophenyl)methyl]amino]methyl}phenyl ethane-1-sulfonate
CID 8075594
3-{[(Ethylcarbamoyl)(2-methylpropyl)amino]methyl}phenyl propane-2-sulfonate
CID 8075770
2-{[(Tert-butylcarbamoyl)(propan-2-YL)amino]methyl}phenyl methanesulfonate
CID 8075789
2-{[(Propan-2-YL)[(propan-2-YL)carbamoyl]amino]methyl}phenyl ethane-1-sulfonate
CID 8075919
[2-[[Tert-butylcarbamoyl(oxolan-2-ylmethyl)amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 45973530

Frequently Asked Questions

What is the IUPAC name of [4-[[tert-butylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [4-[[tert-butylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate (CID 4545868) is [4-[[tert-butylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [4-[[tert-butylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [4-[[tert-butylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate is CCS(=O)(=O)Oc1ccc(CN(CCOC)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of [4-[[tert-butylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
The InChIKey is PBOCXPDXGOZTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5S/c1-6-25(21,22)24-15-9-7-14(8-10-15)13-19(11-12-23-5)16(20)18-17(2,3)4/h7-10H,6,11-13H2,1-5H3,(H,18,20).
What are the key properties of [4-[[tert-butylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate?
[4-[[tert-butylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate has a molecular weight of 372.49 g/mol, XLogP of 2.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[tert-butylcarbamoyl(2-methoxyethyl)amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 4545868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).