[2-dodecoxy-5-(prop-2-enoylamino)phenyl] methanesulfonate

C22H35NO5S — CID 175493503

IUPAC[2-dodecoxy-5-(prop-2-enoylamino)phenyl] methanesulfonate
SMILESC=CC(=O)Nc1ccc(OCCCCCCCCCCCC)c(OS(C)(=O)=O)c1
InChIInChI=1S/C22H35NO5S/c1-4-6-7-8-9-10-11-12-13-14-17-27-20-16-15-19(23-22(24)5-2)18-21(20)28-29(3,25)26/h5,15-16,18H,2,4,6-14,17H2,1,3H3,(H,23,24)
InChIKeyXWRFIRGDJQYAHZ-UHFFFAOYSA-N
MW425.59 g/mol
LogP5.45
Rot. Bonds16

About [2-dodecoxy-5-(prop-2-enoylamino)phenyl] methanesulfonate

[2-dodecoxy-5-(prop-2-enoylamino)phenyl] methanesulfonate (PubChem CID 175493503) has the molecular formula C22H35NO5S and a molecular weight of 425.59 g/mol. Its IUPAC name is [2-dodecoxy-5-(prop-2-enoylamino)phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-dodecoxy-5-(prop-2-enoylamino)phenyl] methanesulfonate
PubChem CID175493503
Molecular FormulaC22H35NO5S
Molecular Weight425.59 g/mol
Exact Mass425.22
IUPAC Name[2-dodecoxy-5-(prop-2-enoylamino)phenyl] methanesulfonate
SMILESC=CC(=O)Nc1ccc(OCCCCCCCCCCCC)c(OS(C)(=O)=O)c1
InChIInChI=1S/C22H35NO5S/c1-4-6-7-8-9-10-11-12-13-14-17-27-20-16-15-19(23-22(24)5-2)18-21(20)28-29(3,25)26/h5,15-16,18H,2,4,6-14,17H2,1,3H3,(H,23,24)
InChIKeyXWRFIRGDJQYAHZ-UHFFFAOYSA-N
XLogP5.45
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.59
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

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5-bromo-N-[4-[(5-bromo-2-hexoxybenzoyl)amino]phenyl]-2-hexoxybenzamide
CID 17344071
N-[3-methoxy-4-[2-(octylamino)ethoxy]phenyl]acetamide
CID 70368312
4-hexoxy-3-methoxy-N-(3-methylsulfonylphenyl)benzamide
CID 9071230
4-octoxy-3-undec-10-enoxybenzoic acid
CID 43833889
3,4-di(tridecoxy)benzoic acid
CID 66940296
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CID 60589873

Frequently Asked Questions

What is the IUPAC name of [2-dodecoxy-5-(prop-2-enoylamino)phenyl] methanesulfonate?
The IUPAC name of [2-dodecoxy-5-(prop-2-enoylamino)phenyl] methanesulfonate (CID 175493503) is [2-dodecoxy-5-(prop-2-enoylamino)phenyl] methanesulfonate.
What is the SMILES notation for [2-dodecoxy-5-(prop-2-enoylamino)phenyl] methanesulfonate?
The canonical SMILES for [2-dodecoxy-5-(prop-2-enoylamino)phenyl] methanesulfonate is C=CC(=O)Nc1ccc(OCCCCCCCCCCCC)c(OS(C)(=O)=O)c1.
What is the InChIKey of [2-dodecoxy-5-(prop-2-enoylamino)phenyl] methanesulfonate?
The InChIKey is XWRFIRGDJQYAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO5S/c1-4-6-7-8-9-10-11-12-13-14-17-27-20-16-15-19(23-22(24)5-2)18-21(20)28-29(3,25)26/h5,15-16,18H,2,4,6-14,17H2,1,3H3,(H,23,24).
What are the key properties of [2-dodecoxy-5-(prop-2-enoylamino)phenyl] methanesulfonate?
[2-dodecoxy-5-(prop-2-enoylamino)phenyl] methanesulfonate has a molecular weight of 425.59 g/mol, XLogP of 5.45, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-dodecoxy-5-(prop-2-enoylamino)phenyl] methanesulfonate is sourced from PubChem (CID 175493503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).