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

C16H23Cl2NO5S — CID 19076664

IUPAC[3-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NCC(CCOS(C)(=O)=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H23Cl2NO5S/c1-16(2,3)24-15(20)19-10-12(7-8-23-25(4,21)22)11-5-6-13(17)14(18)9-11/h5-6,9,12H,7-8,10H2,1-4H3,(H,19,20)
InChIKeyNLZGYJIPYKTMBD-UHFFFAOYSA-N
MW412.34 g/mol
LogP3.97
Rot. Bonds7

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

[3-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate (PubChem CID 19076664) has the molecular formula C16H23Cl2NO5S and a molecular weight of 412.34 g/mol. Its IUPAC name is [3-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate.

Molecular Properties

Compound Name[3-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate
PubChem CID19076664
Molecular FormulaC16H23Cl2NO5S
Molecular Weight412.34 g/mol
Exact Mass411.07
IUPAC Name[3-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NCC(CCOS(C)(=O)=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H23Cl2NO5S/c1-16(2,3)24-15(20)19-10-12(7-8-23-25(4,21)22)11-5-6-13(17)14(18)9-11/h5-6,9,12H,7-8,10H2,1-4H3,(H,19,20)
InChIKeyNLZGYJIPYKTMBD-UHFFFAOYSA-N
XLogP3.97
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.34
LogP ≤ 53.97
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 [3-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate?
The IUPAC name of [3-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate (CID 19076664) is [3-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate.
What is the SMILES notation for [3-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate?
The canonical SMILES for [3-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate is CC(C)(C)OC(=O)NCC(CCOS(C)(=O)=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [3-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate?
The InChIKey is NLZGYJIPYKTMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2NO5S/c1-16(2,3)24-15(20)19-10-12(7-8-23-25(4,21)22)11-5-6-13(17)14(18)9-11/h5-6,9,12H,7-8,10H2,1-4H3,(H,19,20).
What are the key properties of [3-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate?
[3-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate has a molecular weight of 412.34 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dichlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] methanesulfonate is sourced from PubChem (CID 19076664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).