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

C27H39NO5S — CID 92999704

IUPAC[5-[[[(2S)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
SMILESCCCCCCc1ccc(C(=O)N(Cc2ccc(OC)c(OS(=O)(=O)CC)c2)[C@@H](C)CC)cc1
InChIInChI=1S/C27H39NO5S/c1-6-9-10-11-12-22-13-16-24(17-14-22)27(29)28(21(4)7-2)20-23-15-18-25(32-5)26(19-23)33-34(30,31)8-3/h13-19,21H,6-12,20H2,1-5H3/t21-/m0/s1
InChIKeyMTIULFHVSTYGQT-NRFANRHFSA-N
MW489.68 g/mol
LogP5.99
Rot. Bonds14

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

[5-[[[(2S)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate (PubChem CID 92999704) has the molecular formula C27H39NO5S and a molecular weight of 489.68 g/mol. Its IUPAC name is [5-[[[(2S)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate.

Molecular Properties

Compound Name[5-[[[(2S)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
PubChem CID92999704
Molecular FormulaC27H39NO5S
Molecular Weight489.68 g/mol
Exact Mass489.25
IUPAC Name[5-[[[(2S)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
SMILESCCCCCCc1ccc(C(=O)N(Cc2ccc(OC)c(OS(=O)(=O)CC)c2)[C@@H](C)CC)cc1
InChIInChI=1S/C27H39NO5S/c1-6-9-10-11-12-22-13-16-24(17-14-22)27(29)28(21(4)7-2)20-23-15-18-25(32-5)26(19-23)33-34(30,31)8-3/h13-19,21H,6-12,20H2,1-5H3/t21-/m0/s1
InChIKeyMTIULFHVSTYGQT-NRFANRHFSA-N
XLogP5.99
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.68
LogP ≤ 55.99
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-[[butan-2-yl-(4-pentylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 3361411
[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
[4-[[(4-hexylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 4245616
[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
[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-[[[(2S)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate?
The IUPAC name of [5-[[[(2S)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate (CID 92999704) is [5-[[[(2S)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate.
What is the SMILES notation for [5-[[[(2S)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate?
The canonical SMILES for [5-[[[(2S)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate is CCCCCCc1ccc(C(=O)N(Cc2ccc(OC)c(OS(=O)(=O)CC)c2)[C@@H](C)CC)cc1.
What is the InChIKey of [5-[[[(2S)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate?
The InChIKey is MTIULFHVSTYGQT-NRFANRHFSA-N. The full InChI is InChI=1S/C27H39NO5S/c1-6-9-10-11-12-22-13-16-24(17-14-22)27(29)28(21(4)7-2)20-23-15-18-25(32-5)26(19-23)33-34(30,31)8-3/h13-19,21H,6-12,20H2,1-5H3/t21-/m0/s1.
What are the key properties of [5-[[[(2S)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate?
[5-[[[(2S)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate has a molecular weight of 489.68 g/mol, XLogP of 5.99, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[[(2S)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate is sourced from PubChem (CID 92999704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).