2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl 4-methylbenzenesulfonate

C16H15ClN2O4S — CID 175476050

IUPAC2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCNc2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C16H15ClN2O4S/c1-11-2-5-13(6-3-11)24(20,21)22-9-8-18-16-19-14-10-12(17)4-7-15(14)23-16/h2-7,10H,8-9H2,1H3,(H,18,19)
InChIKeyZAFRFDLDUFGQFO-UHFFFAOYSA-N
MW366.83 g/mol
LogP3.61
Rot. Bonds6

About 2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl 4-methylbenzenesulfonate

2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl 4-methylbenzenesulfonate (PubChem CID 175476050) has the molecular formula C16H15ClN2O4S and a molecular weight of 366.83 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl 4-methylbenzenesulfonate
PubChem CID175476050
Molecular FormulaC16H15ClN2O4S
Molecular Weight366.83 g/mol
Exact Mass366.04
IUPAC Name2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCNc2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C16H15ClN2O4S/c1-11-2-5-13(6-3-11)24(20,21)22-9-8-18-16-19-14-10-12(17)4-7-15(14)23-16/h2-7,10H,8-9H2,1H3,(H,18,19)
InChIKeyZAFRFDLDUFGQFO-UHFFFAOYSA-N
XLogP3.61
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl 4-methylbenzenesulfonate (CID 175476050) is 2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCNc2nc3cc(Cl)ccc3o2)cc1.
What is the InChIKey of 2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl 4-methylbenzenesulfonate?
The InChIKey is ZAFRFDLDUFGQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O4S/c1-11-2-5-13(6-3-11)24(20,21)22-9-8-18-16-19-14-10-12(17)4-7-15(14)23-16/h2-7,10H,8-9H2,1H3,(H,18,19).
What are the key properties of 2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl 4-methylbenzenesulfonate?
2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl 4-methylbenzenesulfonate has a molecular weight of 366.83 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzoxazol-2-yl)amino]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 175476050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).