[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate

C13H18ClNO5S — CID 22600111

IUPAC[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)c(COS(C)(=O)=O)c1
InChIInChI=1S/C13H18ClNO5S/c1-13(2,3)20-12(16)15-10-5-6-11(14)9(7-10)8-19-21(4,17)18/h5-7H,8H2,1-4H3,(H,15,16)
InChIKeyBQIWRDMSWZOFEH-UHFFFAOYSA-N
MW335.81 g/mol
LogP3.16
Rot. Bonds4

About [2-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate

[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate (PubChem CID 22600111) has the molecular formula C13H18ClNO5S and a molecular weight of 335.81 g/mol. Its IUPAC name is [2-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate.

Molecular Properties

Compound Name[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate
PubChem CID22600111
Molecular FormulaC13H18ClNO5S
Molecular Weight335.81 g/mol
Exact Mass335.06
IUPAC Name[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)c(COS(C)(=O)=O)c1
InChIInChI=1S/C13H18ClNO5S/c1-13(2,3)20-12(16)15-10-5-6-11(14)9(7-10)8-19-21(4,17)18/h5-7H,8H2,1-4H3,(H,15,16)
InChIKeyBQIWRDMSWZOFEH-UHFFFAOYSA-N
XLogP3.16
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 53.16
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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Related Compounds

[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate
CID 87119211
tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate
CID 22467470
tert-butyl N-[4-chloro-3-(diethylcarbamoyl)phenyl]carbamate
CID 46831746
tert-butyl N-[3-(hydroxymethyl)-4-methylphenyl]carbamate
CID 58614987
(2-chloro-5-fluorophenyl)methyl methanesulfonate
CID 139022578
tert-butyl N-(3-chloro-4-iodophenyl)carbamate;3-chloro-4-iodoaniline
CID 162105379
tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate
CID 114302920
tert-butyl N-[3-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-4-chlorophenyl]carbamate
CID 178199326
[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate
CID 146597984
tert-butyl N-[4-chloro-3-(2-propoxyethoxy)phenyl]carbamate
CID 163546426
(Z)-2-[[2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]-1,3-dimethoxy-3-oxoprop-1-en-1-olate
CID 134119846
2-[2-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetic acid
CID 125456654

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate?
The IUPAC name of [2-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate (CID 22600111) is [2-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate.
What is the SMILES notation for [2-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate?
The canonical SMILES for [2-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate is CC(C)(C)OC(=O)Nc1ccc(Cl)c(COS(C)(=O)=O)c1.
What is the InChIKey of [2-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate?
The InChIKey is BQIWRDMSWZOFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO5S/c1-13(2,3)20-12(16)15-10-5-6-11(14)9(7-10)8-19-21(4,17)18/h5-7H,8H2,1-4H3,(H,15,16).
What are the key properties of [2-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate?
[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate has a molecular weight of 335.81 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate is sourced from PubChem (CID 22600111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).