phenyl 4-(2-chloroethylcarbamoylamino)benzenesulfonate

C15H15ClN2O4S — CID 122195242

IUPACphenyl 4-(2-chloroethylcarbamoylamino)benzenesulfonate
SMILESO=C(NCCCl)Nc1ccc(S(=O)(=O)Oc2ccccc2)cc1
InChIInChI=1S/C15H15ClN2O4S/c16-10-11-17-15(19)18-12-6-8-14(9-7-12)23(20,21)22-13-4-2-1-3-5-13/h1-9H,10-11H2,(H2,17,18,19)
InChIKeyKYMMWUYTUSOONB-UHFFFAOYSA-N
MW354.82 g/mol
LogP2.81
Rot. Bonds6

About phenyl 4-(2-chloroethylcarbamoylamino)benzenesulfonate

phenyl 4-(2-chloroethylcarbamoylamino)benzenesulfonate (PubChem CID 122195242) has the molecular formula C15H15ClN2O4S and a molecular weight of 354.82 g/mol. Its IUPAC name is phenyl 4-(2-chloroethylcarbamoylamino)benzenesulfonate.

Molecular Properties

Compound Namephenyl 4-(2-chloroethylcarbamoylamino)benzenesulfonate
PubChem CID122195242
Molecular FormulaC15H15ClN2O4S
Molecular Weight354.82 g/mol
Exact Mass354.04
IUPAC Namephenyl 4-(2-chloroethylcarbamoylamino)benzenesulfonate
SMILESO=C(NCCCl)Nc1ccc(S(=O)(=O)Oc2ccccc2)cc1
InChIInChI=1S/C15H15ClN2O4S/c16-10-11-17-15(19)18-12-6-8-14(9-7-12)23(20,21)22-13-4-2-1-3-5-13/h1-9H,10-11H2,(H2,17,18,19)
InChIKeyKYMMWUYTUSOONB-UHFFFAOYSA-N
XLogP2.81
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze phenyl 4-(2-chloroethylcarbamoylamino)benzenesulfonate 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-[[4-(4-phenylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-phenylbenzenesulfonate
CID 142536781
[4-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl]phenyl]carbamoylamino]phenyl] benzenesulfonate
CID 155661552
[4-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methoxybenzenesulfonate
CID 142536745
phenyl 4-[(4-methylphenyl)sulfonylcarbamoylamino]benzenesulfonate
CID 22564943
(4-hydroxyphenyl) 4-[(2-chloroethylcarbamoylamino)methyl]benzenesulfonate
CID 123188393
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
1-(4-aminophenyl)-3-(2-chloroethyl)urea
CID 108896976
2-(phenylcarbamoylamino)ethyl 4-methylbenzenesulfonate
CID 10544699
[4-(phenoxycarbamoylamino)phenyl] naphthalene-2-sulfonate
CID 172730685
[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 155659696
[3-[(3-phenoxysulfonyloxyphenyl)carbamoylamino]phenyl] benzenesulfonate
CID 172733489

Frequently Asked Questions

What is the IUPAC name of phenyl 4-(2-chloroethylcarbamoylamino)benzenesulfonate?
The IUPAC name of phenyl 4-(2-chloroethylcarbamoylamino)benzenesulfonate (CID 122195242) is phenyl 4-(2-chloroethylcarbamoylamino)benzenesulfonate.
What is the SMILES notation for phenyl 4-(2-chloroethylcarbamoylamino)benzenesulfonate?
The canonical SMILES for phenyl 4-(2-chloroethylcarbamoylamino)benzenesulfonate is O=C(NCCCl)Nc1ccc(S(=O)(=O)Oc2ccccc2)cc1.
What is the InChIKey of phenyl 4-(2-chloroethylcarbamoylamino)benzenesulfonate?
The InChIKey is KYMMWUYTUSOONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O4S/c16-10-11-17-15(19)18-12-6-8-14(9-7-12)23(20,21)22-13-4-2-1-3-5-13/h1-9H,10-11H2,(H2,17,18,19).
What are the key properties of phenyl 4-(2-chloroethylcarbamoylamino)benzenesulfonate?
phenyl 4-(2-chloroethylcarbamoylamino)benzenesulfonate has a molecular weight of 354.82 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-(2-chloroethylcarbamoylamino)benzenesulfonate is sourced from PubChem (CID 122195242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).