[3-[(2-dodecylsulfonyloxyphenyl)carbamoylamino]phenyl] dodecane-1-sulfonate

C37H60N2O7S2 — CID 142536602

IUPAC[3-[(2-dodecylsulfonyloxyphenyl)carbamoylamino]phenyl] dodecane-1-sulfonate
SMILESCCCCCCCCCCCCS(=O)(=O)Oc1cccc(NC(=O)Nc2ccccc2OS(=O)(=O)CCCCCCCCCCCC)c1
InChIInChI=1S/C37H60N2O7S2/c1-3-5-7-9-11-13-15-17-19-23-30-47(41,42)45-34-27-25-26-33(32-34)38-37(40)39-35-28-21-22-29-36(35)46-48(43,44)31-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-29,32H,3-20,23-24,30-31H2,1-2H3,(H2,38,39,40)
InChIKeyINHKMHVZHRPWAG-UHFFFAOYSA-N
MW709.03 g/mol
LogP10.59
Rot. Bonds28

About [3-[(2-dodecylsulfonyloxyphenyl)carbamoylamino]phenyl] dodecane-1-sulfonate

[3-[(2-dodecylsulfonyloxyphenyl)carbamoylamino]phenyl] dodecane-1-sulfonate (PubChem CID 142536602) has the molecular formula C37H60N2O7S2 and a molecular weight of 709.03 g/mol. Its IUPAC name is [3-[(2-dodecylsulfonyloxyphenyl)carbamoylamino]phenyl] dodecane-1-sulfonate.

Molecular Properties

Compound Name[3-[(2-dodecylsulfonyloxyphenyl)carbamoylamino]phenyl] dodecane-1-sulfonate
PubChem CID142536602
Molecular FormulaC37H60N2O7S2
Molecular Weight709.03 g/mol
Exact Mass708.38
IUPAC Name[3-[(2-dodecylsulfonyloxyphenyl)carbamoylamino]phenyl] dodecane-1-sulfonate
SMILESCCCCCCCCCCCCS(=O)(=O)Oc1cccc(NC(=O)Nc2ccccc2OS(=O)(=O)CCCCCCCCCCCC)c1
InChIInChI=1S/C37H60N2O7S2/c1-3-5-7-9-11-13-15-17-19-23-30-47(41,42)45-34-27-25-26-33(32-34)38-37(40)39-35-28-21-22-29-36(35)46-48(43,44)31-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-29,32H,3-20,23-24,30-31H2,1-2H3,(H2,38,39,40)
InChIKeyINHKMHVZHRPWAG-UHFFFAOYSA-N
XLogP10.59
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.03
LogP ≤ 510.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-[(2-dodecylsulfonyloxyphenyl)carbamoylamino]phenyl] dodecane-1-sulfonate 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

[3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
CID 142536612
[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536491
[4-[(2-ethylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536703
[2-[(2-butylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536666
[3-[[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] phenylmethanesulfonate
CID 155661580
[3-[[2-(2,6-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2,6-dimethylbenzenesulfonate
CID 174187599
[3-[[3-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate
CID 142536539
[3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate
CID 142536542
[2-[(2-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
CID 142536531
[3-[[2-[(3-propan-2-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] propane-2-sulfonate
CID 155661435
phenyl dodecane-1-sulfonate;titanium
CID 174899934
[2-[[2-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate
CID 142536626

Frequently Asked Questions

What is the IUPAC name of [3-[(2-dodecylsulfonyloxyphenyl)carbamoylamino]phenyl] dodecane-1-sulfonate?
The IUPAC name of [3-[(2-dodecylsulfonyloxyphenyl)carbamoylamino]phenyl] dodecane-1-sulfonate (CID 142536602) is [3-[(2-dodecylsulfonyloxyphenyl)carbamoylamino]phenyl] dodecane-1-sulfonate.
What is the SMILES notation for [3-[(2-dodecylsulfonyloxyphenyl)carbamoylamino]phenyl] dodecane-1-sulfonate?
The canonical SMILES for [3-[(2-dodecylsulfonyloxyphenyl)carbamoylamino]phenyl] dodecane-1-sulfonate is CCCCCCCCCCCCS(=O)(=O)Oc1cccc(NC(=O)Nc2ccccc2OS(=O)(=O)CCCCCCCCCCCC)c1.
What is the InChIKey of [3-[(2-dodecylsulfonyloxyphenyl)carbamoylamino]phenyl] dodecane-1-sulfonate?
The InChIKey is INHKMHVZHRPWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60N2O7S2/c1-3-5-7-9-11-13-15-17-19-23-30-47(41,42)45-34-27-25-26-33(32-34)38-37(40)39-35-28-21-22-29-36(35)46-48(43,44)31-24-20-18-16-14-12-10-8-6-4-2/h21-22,25-29,32H,3-20,23-24,30-31H2,1-2H3,(H2,38,39,40).
What are the key properties of [3-[(2-dodecylsulfonyloxyphenyl)carbamoylamino]phenyl] dodecane-1-sulfonate?
[3-[(2-dodecylsulfonyloxyphenyl)carbamoylamino]phenyl] dodecane-1-sulfonate has a molecular weight of 709.03 g/mol, XLogP of 10.59, 28 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-dodecylsulfonyloxyphenyl)carbamoylamino]phenyl] dodecane-1-sulfonate is sourced from PubChem (CID 142536602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).