[4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate

C16H24ClNO5S — CID 76673410

IUPAC[4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NC(CCOS(C)(=O)=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H24ClNO5S/c1-16(2,3)23-15(19)18-14(9-10-22-24(4,20)21)11-12-5-7-13(17)8-6-12/h5-8,14H,9-11H2,1-4H3,(H,18,19)
InChIKeyDHRXMDRERQDJHS-UHFFFAOYSA-N
MW377.89 g/mol
LogP3.14
Rot. Bonds7

About [4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate

[4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate (PubChem CID 76673410) has the molecular formula C16H24ClNO5S and a molecular weight of 377.89 g/mol. Its IUPAC name is [4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate
PubChem CID76673410
Molecular FormulaC16H24ClNO5S
Molecular Weight377.89 g/mol
Exact Mass377.11
IUPAC Name[4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NC(CCOS(C)(=O)=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C16H24ClNO5S/c1-16(2,3)23-15(19)18-14(9-10-22-24(4,20)21)11-12-5-7-13(17)8-6-12/h5-8,14H,9-11H2,1-4H3,(H,18,19)
InChIKeyDHRXMDRERQDJHS-UHFFFAOYSA-N
XLogP3.14
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.89
LogP ≤ 53.14
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 [4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate?
The IUPAC name of [4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate (CID 76673410) is [4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate.
What is the SMILES notation for [4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate?
The canonical SMILES for [4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate is CC(C)(C)OC(=O)NC(CCOS(C)(=O)=O)Cc1ccc(Cl)cc1.
What is the InChIKey of [4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate?
The InChIKey is DHRXMDRERQDJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO5S/c1-16(2,3)23-15(19)18-14(9-10-22-24(4,20)21)11-12-5-7-13(17)8-6-12/h5-8,14H,9-11H2,1-4H3,(H,18,19).
What are the key properties of [4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate?
[4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate has a molecular weight of 377.89 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate is sourced from PubChem (CID 76673410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).