[3-[(N-acetyl-4-tetradecoxyanilino)methyl]phenyl]methyl methanesulfonate

C31H47NO5S — CID 10460092

IUPAC[3-[(N-acetyl-4-tetradecoxyanilino)methyl]phenyl]methyl methanesulfonate
SMILESCCCCCCCCCCCCCCOc1ccc(N(Cc2cccc(COS(C)(=O)=O)c2)C(C)=O)cc1
InChIInChI=1S/C31H47NO5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-23-36-31-21-19-30(20-22-31)32(27(2)33)25-28-17-16-18-29(24-28)26-37-38(3,34)35/h16-22,24H,4-15,23,25-26H2,1-3H3
InChIKeyWUYZQWZWTACZEG-UHFFFAOYSA-N
MW545.79 g/mol
LogP7.80
Rot. Bonds20

About [3-[(N-acetyl-4-tetradecoxyanilino)methyl]phenyl]methyl methanesulfonate

[3-[(N-acetyl-4-tetradecoxyanilino)methyl]phenyl]methyl methanesulfonate (PubChem CID 10460092) has the molecular formula C31H47NO5S and a molecular weight of 545.79 g/mol. Its IUPAC name is [3-[(N-acetyl-4-tetradecoxyanilino)methyl]phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[3-[(N-acetyl-4-tetradecoxyanilino)methyl]phenyl]methyl methanesulfonate
PubChem CID10460092
Molecular FormulaC31H47NO5S
Molecular Weight545.79 g/mol
Exact Mass545.32
IUPAC Name[3-[(N-acetyl-4-tetradecoxyanilino)methyl]phenyl]methyl methanesulfonate
SMILESCCCCCCCCCCCCCCOc1ccc(N(Cc2cccc(COS(C)(=O)=O)c2)C(C)=O)cc1
InChIInChI=1S/C31H47NO5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-23-36-31-21-19-30(20-22-31)32(27(2)33)25-28-17-16-18-29(24-28)26-37-38(3,34)35/h16-22,24H,4-15,23,25-26H2,1-3H3
InChIKeyWUYZQWZWTACZEG-UHFFFAOYSA-N
XLogP7.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.79
LogP ≤ 57.80
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

N-[3-(bromomethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide
CID 10414650
N-[4-(pyridin-1-ium-3-ylmethyl)phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide
CID 19925429
N-[(3-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide
CID 19925049
N-[3-[(5-methyl-1,3-thiazol-3-ium-2-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide bromide
CID 173349070
N-[3-[(3,5-dimethyl-2H-pyridin-3-yl)methyl]phenyl]-N-[(4-dodecoxyphenyl)methyl]acetamide
CID 19925357
N-[4-[(3,4-dimethyl-2H-pyridin-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]acetamide
CID 19925532
N-[(4-tetradecoxyphenyl)methyl]-N-[3-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]propanamide
CID 19923082
[4-(11-acetamidoundecoxy)phenyl]methyl methanesulfonate
CID 164873972
N-[2-(3-tetradecoxyphenyl)ethyl]-N-[4-(1,3-thiazol-3-ium-3-ylmethyl)phenyl]acetamide bromide
CID 19924178
N-methyl-N-[4-(4-octoxy-N-(4-octoxyphenyl)anilino)phenyl]acetamide
CID 102225702
[3-methylsulfonyloxy-2-(4-octadecoxyphenyl)propyl] methanesulfonate
CID 140623564
N-[3-[(5-methyl-2H-1,3-thiazol-3-yl)methyl]phenyl]-N-[(4-tetradecoxyphenyl)methyl]propanamide
CID 57136339

Frequently Asked Questions

What is the IUPAC name of [3-[(N-acetyl-4-tetradecoxyanilino)methyl]phenyl]methyl methanesulfonate?
The IUPAC name of [3-[(N-acetyl-4-tetradecoxyanilino)methyl]phenyl]methyl methanesulfonate (CID 10460092) is [3-[(N-acetyl-4-tetradecoxyanilino)methyl]phenyl]methyl methanesulfonate.
What is the SMILES notation for [3-[(N-acetyl-4-tetradecoxyanilino)methyl]phenyl]methyl methanesulfonate?
The canonical SMILES for [3-[(N-acetyl-4-tetradecoxyanilino)methyl]phenyl]methyl methanesulfonate is CCCCCCCCCCCCCCOc1ccc(N(Cc2cccc(COS(C)(=O)=O)c2)C(C)=O)cc1.
What is the InChIKey of [3-[(N-acetyl-4-tetradecoxyanilino)methyl]phenyl]methyl methanesulfonate?
The InChIKey is WUYZQWZWTACZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO5S/c1-4-5-6-7-8-9-10-11-12-13-14-15-23-36-31-21-19-30(20-22-31)32(27(2)33)25-28-17-16-18-29(24-28)26-37-38(3,34)35/h16-22,24H,4-15,23,25-26H2,1-3H3.
What are the key properties of [3-[(N-acetyl-4-tetradecoxyanilino)methyl]phenyl]methyl methanesulfonate?
[3-[(N-acetyl-4-tetradecoxyanilino)methyl]phenyl]methyl methanesulfonate has a molecular weight of 545.79 g/mol, XLogP of 7.80, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(N-acetyl-4-tetradecoxyanilino)methyl]phenyl]methyl methanesulfonate is sourced from PubChem (CID 10460092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).