2-(phenylmethoxycarbonylamino)propyl 4-methylbenzenesulfonate

C18H21NO5S — CID 5205324

IUPAC2-(phenylmethoxycarbonylamino)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H21NO5S/c1-14-8-10-17(11-9-14)25(21,22)24-12-15(2)19-18(20)23-13-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H,19,20)
InChIKeyQRSKPZVANSMRKF-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.02
Rot. Bonds7

About 2-(phenylmethoxycarbonylamino)propyl 4-methylbenzenesulfonate

2-(phenylmethoxycarbonylamino)propyl 4-methylbenzenesulfonate (PubChem CID 5205324) has the molecular formula C18H21NO5S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-(phenylmethoxycarbonylamino)propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-(phenylmethoxycarbonylamino)propyl 4-methylbenzenesulfonate
PubChem CID5205324
Molecular FormulaC18H21NO5S
Molecular Weight363.44 g/mol
Exact Mass363.11
IUPAC Name2-(phenylmethoxycarbonylamino)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(C)NC(=O)OCc2ccccc2)cc1
InChIInChI=1S/C18H21NO5S/c1-14-8-10-17(11-9-14)25(21,22)24-12-15(2)19-18(20)23-13-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H,19,20)
InChIKeyQRSKPZVANSMRKF-UHFFFAOYSA-N
XLogP3.02
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(phenylmethoxycarbonylamino)propyl 4-methylbenzenesulfonate?
The IUPAC name of 2-(phenylmethoxycarbonylamino)propyl 4-methylbenzenesulfonate (CID 5205324) is 2-(phenylmethoxycarbonylamino)propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-(phenylmethoxycarbonylamino)propyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-(phenylmethoxycarbonylamino)propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(C)NC(=O)OCc2ccccc2)cc1.
What is the InChIKey of 2-(phenylmethoxycarbonylamino)propyl 4-methylbenzenesulfonate?
The InChIKey is QRSKPZVANSMRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5S/c1-14-8-10-17(11-9-14)25(21,22)24-12-15(2)19-18(20)23-13-16-6-4-3-5-7-16/h3-11,15H,12-13H2,1-2H3,(H,19,20).
What are the key properties of 2-(phenylmethoxycarbonylamino)propyl 4-methylbenzenesulfonate?
2-(phenylmethoxycarbonylamino)propyl 4-methylbenzenesulfonate has a molecular weight of 363.44 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(phenylmethoxycarbonylamino)propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 5205324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).