[5-[[[(2R)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate

C26H37NO5S — CID 93110767

IUPAC[5-[[[(2R)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCCCCCCc1ccc(C(=O)N(Cc2ccc(OC)c(OS(C)(=O)=O)c2)[C@H](C)CC)cc1
InChIInChI=1S/C26H37NO5S/c1-6-8-9-10-11-21-12-15-23(16-13-21)26(28)27(20(3)7-2)19-22-14-17-24(31-4)25(18-22)32-33(5,29)30/h12-18,20H,6-11,19H2,1-5H3/t20-/m1/s1
InChIKeyLIINZSPGYJEPDH-HXUWFJFHSA-N
MW475.65 g/mol
LogP5.60
Rot. Bonds13

About [5-[[[(2R)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate

[5-[[[(2R)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate (PubChem CID 93110767) has the molecular formula C26H37NO5S and a molecular weight of 475.65 g/mol. Its IUPAC name is [5-[[[(2R)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate.

Molecular Properties

Compound Name[5-[[[(2R)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
PubChem CID93110767
Molecular FormulaC26H37NO5S
Molecular Weight475.65 g/mol
Exact Mass475.24
IUPAC Name[5-[[[(2R)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
SMILESCCCCCCc1ccc(C(=O)N(Cc2ccc(OC)c(OS(C)(=O)=O)c2)[C@H](C)CC)cc1
InChIInChI=1S/C26H37NO5S/c1-6-8-9-10-11-21-12-15-23(16-13-21)26(28)27(20(3)7-2)19-22-14-17-24(31-4)25(18-22)32-33(5,29)30/h12-18,20H,6-11,19H2,1-5H3/t20-/m1/s1
InChIKeyLIINZSPGYJEPDH-HXUWFJFHSA-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-[[butan-2-yl-(4-pentylbenzoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 3361411
[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-[[butan-2-yl-(2-methoxybenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 4690697
[4-[[(4-hexylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 4245616
[5-[[butan-2-yl(thiophene-2-carbonyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 46123276
[5-[[[(2S)-butan-2-yl]-(3,3-dimethylbutanoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 7262238
[5-[[butan-2-yl(hexanoyl)amino]methyl]-2-methoxyphenyl] ethanesulfonate
CID 4259556
[5-[[(4-bromobenzoyl)-butan-2-ylamino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 42664941
[5-[[decanoyl(2-methoxyethyl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 5002481
[5-[[ethylcarbamoyl(propan-2-yl)amino]methyl]-2-methoxyphenyl] methanesulfonate
CID 3884190

Frequently Asked Questions

What is the IUPAC name of [5-[[[(2R)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The IUPAC name of [5-[[[(2R)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate (CID 93110767) is [5-[[[(2R)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate.
What is the SMILES notation for [5-[[[(2R)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The canonical SMILES for [5-[[[(2R)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate is CCCCCCc1ccc(C(=O)N(Cc2ccc(OC)c(OS(C)(=O)=O)c2)[C@H](C)CC)cc1.
What is the InChIKey of [5-[[[(2R)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
The InChIKey is LIINZSPGYJEPDH-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H37NO5S/c1-6-8-9-10-11-21-12-15-23(16-13-21)26(28)27(20(3)7-2)19-22-14-17-24(31-4)25(18-22)32-33(5,29)30/h12-18,20H,6-11,19H2,1-5H3/t20-/m1/s1.
What are the key properties of [5-[[[(2R)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate?
[5-[[[(2R)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate 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-[[[(2R)-butan-2-yl]-(4-hexylbenzoyl)amino]methyl]-2-methoxyphenyl] methanesulfonate is sourced from PubChem (CID 93110767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).