methyl 2-[(4-hexadecoxyphenyl)sulfonylamino]benzoate

C30H45NO5S — CID 15002142

IUPACmethyl 2-[(4-hexadecoxyphenyl)sulfonylamino]benzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OC)cc1
InChIInChI=1S/C30H45NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-36-26-21-23-27(24-22-26)37(33,34)31-29-20-17-16-19-28(29)30(32)35-2/h16-17,19-24,31H,3-15,18,25H2,1-2H3
InChIKeyOMAWODPEEYINGR-UHFFFAOYSA-N
MW531.76 g/mol
LogP8.13
Rot. Bonds20

About methyl 2-[(4-hexadecoxyphenyl)sulfonylamino]benzoate

methyl 2-[(4-hexadecoxyphenyl)sulfonylamino]benzoate (PubChem CID 15002142) has the molecular formula C30H45NO5S and a molecular weight of 531.76 g/mol. Its IUPAC name is methyl 2-[(4-hexadecoxyphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-hexadecoxyphenyl)sulfonylamino]benzoate
PubChem CID15002142
Molecular FormulaC30H45NO5S
Molecular Weight531.76 g/mol
Exact Mass531.30
IUPAC Namemethyl 2-[(4-hexadecoxyphenyl)sulfonylamino]benzoate
SMILESCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OC)cc1
InChIInChI=1S/C30H45NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-36-26-21-23-27(24-22-26)37(33,34)31-29-20-17-16-19-28(29)30(32)35-2/h16-17,19-24,31H,3-15,18,25H2,1-2H3
InChIKeyOMAWODPEEYINGR-UHFFFAOYSA-N
XLogP8.13
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.76
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[(4-hexadecoxyphenyl)sulfonylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-dodecoxy-N-(2-hydroxyphenyl)benzenesulfonamide
CID 22486758
2-[(4-butoxyphenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]benzamide
CID 46101931
methyl 2-[(4-pentoxybenzoyl)amino]benzoate
CID 4935100
methyl 2-[(4-propan-2-yloxyphenyl)sulfonylamino]benzoate
CID 110756559
methyl 3-[(4-ethoxyphenyl)sulfonylamino]-2-methylbenzoate
CID 894262
methyl 2-[[4-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]sulfonylamino]benzoate
CID 68579485
methyl 2-[(4-iodophenyl)sulfonylamino]benzoate
CID 43423372
[(2R)-1-amino-1-oxopropan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 7371020
methyl 2-[[2-[4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]acetyl]amino]benzoate
CID 3573663
[(2S)-3-oxobutan-2-yl] 2-[(4-ethoxyphenyl)sulfonylamino]benzoate
CID 30044248
4-butoxy-N-phenylbenzenesulfonamide
CID 3597057
methyl 2-[(4-pentoxybenzoyl)carbamothioylamino]benzoate
CID 4935744

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-hexadecoxyphenyl)sulfonylamino]benzoate?
The IUPAC name of methyl 2-[(4-hexadecoxyphenyl)sulfonylamino]benzoate (CID 15002142) is methyl 2-[(4-hexadecoxyphenyl)sulfonylamino]benzoate.
What is the SMILES notation for methyl 2-[(4-hexadecoxyphenyl)sulfonylamino]benzoate?
The canonical SMILES for methyl 2-[(4-hexadecoxyphenyl)sulfonylamino]benzoate is CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[(4-hexadecoxyphenyl)sulfonylamino]benzoate?
The InChIKey is OMAWODPEEYINGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45NO5S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-36-26-21-23-27(24-22-26)37(33,34)31-29-20-17-16-19-28(29)30(32)35-2/h16-17,19-24,31H,3-15,18,25H2,1-2H3.
What are the key properties of methyl 2-[(4-hexadecoxyphenyl)sulfonylamino]benzoate?
methyl 2-[(4-hexadecoxyphenyl)sulfonylamino]benzoate has a molecular weight of 531.76 g/mol, XLogP of 8.13, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-hexadecoxyphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 15002142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).