[5-[[butan-2-yl-(4-pentylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate

C26H37NO5S — CID 3361411

IUPAC[5-[[butan-2-yl-(4-pentylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(OC)c(OS(=O)(=O)CC)c2)C(C)CC)cc1
InChIInChI=1S/C26H37NO5S/c1-6-9-10-11-21-12-15-23(16-13-21)26(28)27(20(4)7-2)19-22-14-17-24(31-5)25(18-22)32-33(29,30)8-3/h12-18,20H,6-11,19H2,1-5H3
InChIKeyIRIXKVTYSJDFSP-UHFFFAOYSA-N
MW475.65 g/mol
LogP5.60
Rot. Bonds13

About [5-[[butan-2-yl-(4-pentylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate

[5-[[butan-2-yl-(4-pentylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate (PubChem CID 3361411) has the molecular formula C26H37NO5S and a molecular weight of 475.65 g/mol. Its IUPAC name is [5-[[butan-2-yl-(4-pentylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate.

Molecular Properties

Compound Name[5-[[butan-2-yl-(4-pentylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
PubChem CID3361411
Molecular FormulaC26H37NO5S
Molecular Weight475.65 g/mol
Exact Mass475.24
IUPAC Name[5-[[butan-2-yl-(4-pentylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(OC)c(OS(=O)(=O)CC)c2)C(C)CC)cc1
InChIInChI=1S/C26H37NO5S/c1-6-9-10-11-21-12-15-23(16-13-21)26(28)27(20(4)7-2)19-22-14-17-24(31-5)25(18-22)32-33(29,30)8-3/h12-18,20H,6-11,19H2,1-5H3
InChIKeyIRIXKVTYSJDFSP-UHFFFAOYSA-N
XLogP5.60
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.65
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-[[[(2S)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 92999704
[5-[[[(2R)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 93110767
[5-[[butan-2-yl(hexanoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 4259556
[5-[[[(2S)-butan-2-yl]-(4-methylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 7493449
[3-[[[(2S)-butan-2-yl]-(4-butylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 7127098
[5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 42664941
[5-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4690697
[3-[[[(2S)-butan-2-yl]-(4-methoxybenzoyl)amino]methyl]phenyl] ethanesulfonate
CID 7356679
[5-[[butan-2-yl-[(2,4-dimethoxyphenyl)carbamoyl]amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 4615518
[4-[[(4-hexylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 4245616
[5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4153930
N-butan-2-yl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-4-pentylbenzamide
CID 4297034

Frequently Asked Questions

What is the IUPAC name of [5-[[butan-2-yl-(4-pentylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate?
The IUPAC name of [5-[[butan-2-yl-(4-pentylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate (CID 3361411) is [5-[[butan-2-yl-(4-pentylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate.
What is the SMILES notation for [5-[[butan-2-yl-(4-pentylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate?
The canonical SMILES for [5-[[butan-2-yl-(4-pentylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate is CCCCCc1ccc(C(=O)N(Cc2ccc(OC)c(OS(=O)(=O)CC)c2)C(C)CC)cc1.
What is the InChIKey of [5-[[butan-2-yl-(4-pentylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate?
The InChIKey is IRIXKVTYSJDFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO5S/c1-6-9-10-11-21-12-15-23(16-13-21)26(28)27(20(4)7-2)19-22-14-17-24(31-5)25(18-22)32-33(29,30)8-3/h12-18,20H,6-11,19H2,1-5H3.
What are the key properties of [5-[[butan-2-yl-(4-pentylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate?
[5-[[butan-2-yl-(4-pentylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate has a molecular weight of 475.65 g/mol, XLogP of 5.60, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[butan-2-yl-(4-pentylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate is sourced from PubChem (CID 3361411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).