(2-propylphenyl) 3-(propylcarbamoylamino)benzenesulfonate

C19H24N2O4S — CID 66575971

IUPAC(2-propylphenyl) 3-(propylcarbamoylamino)benzenesulfonate
SMILESCCCNC(=O)Nc1cccc(S(=O)(=O)Oc2ccccc2CCC)c1
InChIInChI=1S/C19H24N2O4S/c1-3-8-15-9-5-6-12-18(15)25-26(23,24)17-11-7-10-16(14-17)21-19(22)20-13-4-2/h5-7,9-12,14H,3-4,8,13H2,1-2H3,(H2,20,21,22)
InChIKeyOWTXMDVUFMHODY-UHFFFAOYSA-N
MW376.48 g/mol
LogP3.94
Rot. Bonds8

About (2-propylphenyl) 3-(propylcarbamoylamino)benzenesulfonate

(2-propylphenyl) 3-(propylcarbamoylamino)benzenesulfonate (PubChem CID 66575971) has the molecular formula C19H24N2O4S and a molecular weight of 376.48 g/mol. Its IUPAC name is (2-propylphenyl) 3-(propylcarbamoylamino)benzenesulfonate.

Molecular Properties

Compound Name(2-propylphenyl) 3-(propylcarbamoylamino)benzenesulfonate
PubChem CID66575971
Molecular FormulaC19H24N2O4S
Molecular Weight376.48 g/mol
Exact Mass376.15
IUPAC Name(2-propylphenyl) 3-(propylcarbamoylamino)benzenesulfonate
SMILESCCCNC(=O)Nc1cccc(S(=O)(=O)Oc2ccccc2CCC)c1
InChIInChI=1S/C19H24N2O4S/c1-3-8-15-9-5-6-12-18(15)25-26(23,24)17-11-7-10-16(14-17)21-19(22)20-13-4-2/h5-7,9-12,14H,3-4,8,13H2,1-2H3,(H2,20,21,22)
InChIKeyOWTXMDVUFMHODY-UHFFFAOYSA-N
XLogP3.94
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-propylphenyl) benzenesulfonate
CID 19966677
1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-propylurea
CID 4803273
1-(3-methoxyphenyl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 2207277
1-[2-(2-ethoxyphenyl)ethyl]-3-(3-iodophenyl)urea
CID 3716045
1-[2-(2-methoxyphenyl)ethyl]-3-(3-methylphenyl)urea
CID 6464688
[3-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-ethylbenzenesulfonate
CID 142536542
2-[[3-[3-(propylcarbamoylamino)phenyl]phenyl]sulfonylamino]acetamide
CID 142000156
bis[3-(phenylcarbamoylamino)phenyl] benzene-1,3-disulfonate
CID 155235085
1-[2-(2-methoxyphenyl)ethyl]-3-(3-methylsulfanylphenyl)urea
CID 17087569
N-[[3-[(2-propylphenyl)sulfamoyl]phenyl]carbamoyl]propanamide
CID 66576050
ethyl 3-(propylcarbamoylamino)benzoate
CID 19169955
1-propyl-3-(3-sulfamoylphenyl)thiourea
CID 8620369

Frequently Asked Questions

What is the IUPAC name of (2-propylphenyl) 3-(propylcarbamoylamino)benzenesulfonate?
The IUPAC name of (2-propylphenyl) 3-(propylcarbamoylamino)benzenesulfonate (CID 66575971) is (2-propylphenyl) 3-(propylcarbamoylamino)benzenesulfonate.
What is the SMILES notation for (2-propylphenyl) 3-(propylcarbamoylamino)benzenesulfonate?
The canonical SMILES for (2-propylphenyl) 3-(propylcarbamoylamino)benzenesulfonate is CCCNC(=O)Nc1cccc(S(=O)(=O)Oc2ccccc2CCC)c1.
What is the InChIKey of (2-propylphenyl) 3-(propylcarbamoylamino)benzenesulfonate?
The InChIKey is OWTXMDVUFMHODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S/c1-3-8-15-9-5-6-12-18(15)25-26(23,24)17-11-7-10-16(14-17)21-19(22)20-13-4-2/h5-7,9-12,14H,3-4,8,13H2,1-2H3,(H2,20,21,22).
What are the key properties of (2-propylphenyl) 3-(propylcarbamoylamino)benzenesulfonate?
(2-propylphenyl) 3-(propylcarbamoylamino)benzenesulfonate has a molecular weight of 376.48 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propylphenyl) 3-(propylcarbamoylamino)benzenesulfonate is sourced from PubChem (CID 66575971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).