[3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate

C19H24N2O7S2 — CID 142536612

IUPAC[3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1cccc(NC(=O)Nc2ccccc2OS(=O)(=O)CCC)c1
InChIInChI=1S/C19H24N2O7S2/c1-3-12-29(23,24)27-16-9-7-8-15(14-16)20-19(22)21-17-10-5-6-11-18(17)28-30(25,26)13-4-2/h5-11,14H,3-4,12-13H2,1-2H3,(H2,20,21,22)
InChIKeyCTWGCTYSAGZWHA-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.57
Rot. Bonds10

About [3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate

[3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate (PubChem CID 142536612) has the molecular formula C19H24N2O7S2 and a molecular weight of 456.54 g/mol. Its IUPAC name is [3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate.

Molecular Properties

Compound Name[3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
PubChem CID142536612
Molecular FormulaC19H24N2O7S2
Molecular Weight456.54 g/mol
Exact Mass456.10
IUPAC Name[3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
SMILESCCCS(=O)(=O)Oc1cccc(NC(=O)Nc2ccccc2OS(=O)(=O)CCC)c1
InChIInChI=1S/C19H24N2O7S2/c1-3-12-29(23,24)27-16-9-7-8-15(14-16)20-19(22)21-17-10-5-6-11-18(17)28-30(25,26)13-4-2/h5-11,14H,3-4,12-13H2,1-2H3,(H2,20,21,22)
InChIKeyCTWGCTYSAGZWHA-UHFFFAOYSA-N
XLogP3.57
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-[(2-dodecylsulfonyloxyphenyl)carbamoylamino]phenyl] dodecane-1-sulfonate
CID 142536602
[2-[(3-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536491
[2-[(2-benzylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate
CID 142536531
[4-[(2-ethylsulfonyloxyphenyl)carbamoylamino]phenyl] ethanesulfonate
CID 142536703
[3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate
CID 142536542
[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-[(3-propan-2-ylsulfonyloxyphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl] propane-2-sulfonate
CID 155661435
[2-[(2-butylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536666
[2-[[2-(2-phenylethylsulfonyloxy)phenyl]carbamoylamino]phenyl] 2-phenylethanesulfonate
CID 142536626
[3-[[2-(2-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 2-phenylbenzenesulfonate
CID 142536668

Frequently Asked Questions

What is the IUPAC name of [3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate?
The IUPAC name of [3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate (CID 142536612) is [3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate.
What is the SMILES notation for [3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate?
The canonical SMILES for [3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate is CCCS(=O)(=O)Oc1cccc(NC(=O)Nc2ccccc2OS(=O)(=O)CCC)c1.
What is the InChIKey of [3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate?
The InChIKey is CTWGCTYSAGZWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O7S2/c1-3-12-29(23,24)27-16-9-7-8-15(14-16)20-19(22)21-17-10-5-6-11-18(17)28-30(25,26)13-4-2/h5-11,14H,3-4,12-13H2,1-2H3,(H2,20,21,22).
What are the key properties of [3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate?
[3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate has a molecular weight of 456.54 g/mol, XLogP of 3.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-propylsulfonyloxyphenyl)carbamoylamino]phenyl] propane-1-sulfonate is sourced from PubChem (CID 142536612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).