2-(phenylcarbamoylamino)ethyl 4-methylbenzenesulfonate

C16H18N2O4S — CID 10544699

IUPAC2-(phenylcarbamoylamino)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCNC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C16H18N2O4S/c1-13-7-9-15(10-8-13)23(20,21)22-12-11-17-16(19)18-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H2,17,18,19)
InChIKeyHXKQBUPZRXSBJN-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.52
Rot. Bonds6

About 2-(phenylcarbamoylamino)ethyl 4-methylbenzenesulfonate

2-(phenylcarbamoylamino)ethyl 4-methylbenzenesulfonate (PubChem CID 10544699) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is 2-(phenylcarbamoylamino)ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(phenylcarbamoylamino)ethyl 4-methylbenzenesulfonate
PubChem CID10544699
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC Name2-(phenylcarbamoylamino)ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCNC(=O)Nc2ccccc2)cc1
InChIInChI=1S/C16H18N2O4S/c1-13-7-9-15(10-8-13)23(20,21)22-12-11-17-16(19)18-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H2,17,18,19)
InChIKeyHXKQBUPZRXSBJN-UHFFFAOYSA-N
XLogP2.52
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-anilinoethyl 4-methylbenzenesulfonate
CID 6366279
2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate
CID 118796849
3-acetamidopropyl 4-methylbenzenesulfonate
CID 134304469
1-[2-[(2R)-1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-3-phenylurea
CID 7280428
2-[N-[2-(4-methylphenyl)sulfonyloxyethyl]anilino]acetic acid
CID 87508306
[3-[[3-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536597
phenyl 4-(2-chloroethylcarbamoylamino)benzenesulfonate
CID 122195242
1-[3-(4-methylphenoxy)propyl]-3-(4-sulfamoylphenyl)urea
CID 108881255
ethene;2-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 173100984
3-oxobutyl 4-methylbenzenesulfonate
CID 71361686
(4-methylphenyl)sulfonylmethyl benzenesulfonate
CID 588187
[3-[[4-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536675

Frequently Asked Questions

What is the IUPAC name of 2-(phenylcarbamoylamino)ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(phenylcarbamoylamino)ethyl 4-methylbenzenesulfonate (CID 10544699) is 2-(phenylcarbamoylamino)ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(phenylcarbamoylamino)ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(phenylcarbamoylamino)ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCNC(=O)Nc2ccccc2)cc1.
What is the InChIKey of 2-(phenylcarbamoylamino)ethyl 4-methylbenzenesulfonate?
The InChIKey is HXKQBUPZRXSBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-13-7-9-15(10-8-13)23(20,21)22-12-11-17-16(19)18-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H2,17,18,19).
What are the key properties of 2-(phenylcarbamoylamino)ethyl 4-methylbenzenesulfonate?
2-(phenylcarbamoylamino)ethyl 4-methylbenzenesulfonate has a molecular weight of 334.40 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylcarbamoylamino)ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 10544699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).