ethyl 2-(2,2-dimethylpentanoylamino)-5-methoxybenzenesulfonate

C16H25NO5S — CID 89322073

IUPACethyl 2-(2,2-dimethylpentanoylamino)-5-methoxybenzenesulfonate
SMILESCCCC(C)(C)C(=O)Nc1ccc(OC)cc1S(=O)(=O)OCC
InChIInChI=1S/C16H25NO5S/c1-6-10-16(3,4)15(18)17-13-9-8-12(21-5)11-14(13)23(19,20)22-7-2/h8-9,11H,6-7,10H2,1-5H3,(H,17,18)
InChIKeyFRCYSENTRLADMB-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.19
Rot. Bonds8

About ethyl 2-(2,2-dimethylpentanoylamino)-5-methoxybenzenesulfonate

ethyl 2-(2,2-dimethylpentanoylamino)-5-methoxybenzenesulfonate (PubChem CID 89322073) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is ethyl 2-(2,2-dimethylpentanoylamino)-5-methoxybenzenesulfonate.

Molecular Properties

Compound Nameethyl 2-(2,2-dimethylpentanoylamino)-5-methoxybenzenesulfonate
PubChem CID89322073
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Nameethyl 2-(2,2-dimethylpentanoylamino)-5-methoxybenzenesulfonate
SMILESCCCC(C)(C)C(=O)Nc1ccc(OC)cc1S(=O)(=O)OCC
InChIInChI=1S/C16H25NO5S/c1-6-10-16(3,4)15(18)17-13-9-8-12(21-5)11-14(13)23(19,20)22-7-2/h8-9,11H,6-7,10H2,1-5H3,(H,17,18)
InChIKeyFRCYSENTRLADMB-UHFFFAOYSA-N
XLogP3.19
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.19
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

2-(2,2-dimethylpropanoylamino)-5-methoxybenzenesulfonic acid
CID 121003501
ethyl 2,5-dimethoxybenzenesulfonate
CID 164678093
2-amino-N-(2-hydroxy-4-methoxyphenyl)-2-methylpentanamide
CID 102695178
(2S)-N-(2-cyano-4-methoxyphenyl)-2-ethoxy-2-methylpentanamide
CID 100760195
N-(2-cyano-4-methoxyphenyl)-2-ethoxy-2-methylpentanamide
CID 133230069
4-amino-N-(2-chloro-5-methoxyphenyl)-2,2-dimethylbutanamide
CID 114285613
2-amino-N-(4-methoxy-2-methylphenyl)-2-methylpentanamide;hydrochloride
CID 119709502
N-(4-methoxy-2-nitrophenyl)-2,2-dimethylbutanamide
CID 3140520
2-amino-N-(4-methoxy-2-nitrophenyl)-2-methylpentanamide
CID 60848957
3-chloro-N-[4-methoxy-2-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 63679600
N-(2-chloro-4-methoxyphenyl)-2-hydroxy-2-methylpropanamide
CID 115178559
N-(2,4-dimethoxyphenyl)-2,2-dimethylpropanamide
CID 3713993

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-dimethylpentanoylamino)-5-methoxybenzenesulfonate?
The IUPAC name of ethyl 2-(2,2-dimethylpentanoylamino)-5-methoxybenzenesulfonate (CID 89322073) is ethyl 2-(2,2-dimethylpentanoylamino)-5-methoxybenzenesulfonate.
What is the SMILES notation for ethyl 2-(2,2-dimethylpentanoylamino)-5-methoxybenzenesulfonate?
The canonical SMILES for ethyl 2-(2,2-dimethylpentanoylamino)-5-methoxybenzenesulfonate is CCCC(C)(C)C(=O)Nc1ccc(OC)cc1S(=O)(=O)OCC.
What is the InChIKey of ethyl 2-(2,2-dimethylpentanoylamino)-5-methoxybenzenesulfonate?
The InChIKey is FRCYSENTRLADMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5S/c1-6-10-16(3,4)15(18)17-13-9-8-12(21-5)11-14(13)23(19,20)22-7-2/h8-9,11H,6-7,10H2,1-5H3,(H,17,18).
What are the key properties of ethyl 2-(2,2-dimethylpentanoylamino)-5-methoxybenzenesulfonate?
ethyl 2-(2,2-dimethylpentanoylamino)-5-methoxybenzenesulfonate has a molecular weight of 343.45 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dimethylpentanoylamino)-5-methoxybenzenesulfonate is sourced from PubChem (CID 89322073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).