[3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate

C21H25ClFNO5S — CID 86597131

IUPAC[3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NC(COS(C)(=O)=O)Cc1ccc(-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C21H25ClFNO5S/c1-21(2,3)29-20(25)24-17(13-28-30(4,26)27)11-14-5-7-15(8-6-14)16-9-10-19(23)18(22)12-16/h5-10,12,17H,11,13H2,1-4H3,(H,24,25)
InChIKeyJYFVSYWBTRVDNQ-UHFFFAOYSA-N
MW457.95 g/mol
LogP4.56
Rot. Bonds7

About [3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate

[3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate (PubChem CID 86597131) has the molecular formula C21H25ClFNO5S and a molecular weight of 457.95 g/mol. Its IUPAC name is [3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate.

Molecular Properties

Compound Name[3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
PubChem CID86597131
Molecular FormulaC21H25ClFNO5S
Molecular Weight457.95 g/mol
Exact Mass457.11
IUPAC Name[3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate
SMILESCC(C)(C)OC(=O)NC(COS(C)(=O)=O)Cc1ccc(-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C21H25ClFNO5S/c1-21(2,3)29-20(25)24-17(13-28-30(4,26)27)11-14-5-7-15(8-6-14)16-9-10-19(23)18(22)12-16/h5-10,12,17H,11,13H2,1-4H3,(H,24,25)
InChIKeyJYFVSYWBTRVDNQ-UHFFFAOYSA-N
XLogP4.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.95
LogP ≤ 54.56
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

[(2S,3S)-1-chloro-4-(3,5-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] methanesulfonate
CID 58936442
ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59607556
(R)-[2-(3'-chloro-4'-fluoro-biphenyl-4-yl)-1-hydroxymethyl-ethyl]-carbamic acid tert-butyl ester
CID 68867928
[2-(3'-Chloro-4'-fluoro-biphenyl-4-yl)-1-hydroxymethyl-ethyl]-carbamic acid tert-butyl ester
CID 68867931
methyl (2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68869373
[2-(3'-Chloro-4'-fluoro-biphenyl-4-yl)-1-methoxymethyl-ethyl]-carbamic acid tert-butyl ester
CID 68869448
tert-butyl N-[(2R)-1-[4-(3-chloro-4-fluorophenyl)phenyl]-3-methoxypropan-2-yl]carbamate
CID 69205039
Methyl 2-(butoxycarbonylamino)-3-[4-(3-chloro-4-fluorophenyl)phenyl]propanoate
CID 69533184
tert-butyl N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-3-methoxypropyl]carbamate
CID 69533525
tert-butyl N-[2-[4-(3-chloro-4-fluorophenyl)phenyl]-3-hydroxypropyl]carbamate
CID 69533532
tert-butyl N-[(2R)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-methoxypropyl]carbamate
CID 69802560
tert-butyl N-[(2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-methoxypropyl]carbamate
CID 69802562

Frequently Asked Questions

What is the IUPAC name of [3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The IUPAC name of [3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate (CID 86597131) is [3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate.
What is the SMILES notation for [3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The canonical SMILES for [3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate is CC(C)(C)OC(=O)NC(COS(C)(=O)=O)Cc1ccc(-c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of [3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
The InChIKey is JYFVSYWBTRVDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFNO5S/c1-21(2,3)29-20(25)24-17(13-28-30(4,26)27)11-14-5-7-15(8-6-14)16-9-10-19(23)18(22)12-16/h5-10,12,17H,11,13H2,1-4H3,(H,24,25).
What are the key properties of [3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate?
[3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate has a molecular weight of 457.95 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] methanesulfonate is sourced from PubChem (CID 86597131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).