benzyl N-[(2R)-1-(2-fluorophenyl)-3-(iodomethylsulfonyl)propan-2-yl]carbamate

C18H19FINO4S — CID 89340232

IUPACbenzyl N-[(2R)-1-(2-fluorophenyl)-3-(iodomethylsulfonyl)propan-2-yl]carbamate
SMILESO=C(N[C@H](Cc1ccccc1F)CS(=O)(=O)CI)OCc1ccccc1
InChIInChI=1S/C18H19FINO4S/c19-17-9-5-4-8-15(17)10-16(12-26(23,24)13-20)21-18(22)25-11-14-6-2-1-3-7-14/h1-9,16H,10-13H2,(H,21,22)/t16-/m1/s1
InChIKeyBUNFADVLANKMOZ-MRXNPFEDSA-N
MW491.32 g/mol
LogP3.47
Rot. Bonds8

About benzyl N-[(2R)-1-(2-fluorophenyl)-3-(iodomethylsulfonyl)propan-2-yl]carbamate

benzyl N-[(2R)-1-(2-fluorophenyl)-3-(iodomethylsulfonyl)propan-2-yl]carbamate (PubChem CID 89340232) has the molecular formula C18H19FINO4S and a molecular weight of 491.32 g/mol. Its IUPAC name is benzyl N-[(2R)-1-(2-fluorophenyl)-3-(iodomethylsulfonyl)propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-(2-fluorophenyl)-3-(iodomethylsulfonyl)propan-2-yl]carbamate
PubChem CID89340232
Molecular FormulaC18H19FINO4S
Molecular Weight491.32 g/mol
Exact Mass491.01
IUPAC Namebenzyl N-[(2R)-1-(2-fluorophenyl)-3-(iodomethylsulfonyl)propan-2-yl]carbamate
SMILESO=C(N[C@H](Cc1ccccc1F)CS(=O)(=O)CI)OCc1ccccc1
InChIInChI=1S/C18H19FINO4S/c19-17-9-5-4-8-15(17)10-16(12-26(23,24)13-20)21-18(22)25-11-14-6-2-1-3-7-14/h1-9,16H,10-13H2,(H,21,22)/t16-/m1/s1
InChIKeyBUNFADVLANKMOZ-MRXNPFEDSA-N
XLogP3.47
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.32
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-(2-fluorophenyl)-3-(iodomethylsulfonyl)propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-(2-fluorophenyl)-3-(iodomethylsulfonyl)propan-2-yl]carbamate (CID 89340232) is benzyl N-[(2R)-1-(2-fluorophenyl)-3-(iodomethylsulfonyl)propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-(2-fluorophenyl)-3-(iodomethylsulfonyl)propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-(2-fluorophenyl)-3-(iodomethylsulfonyl)propan-2-yl]carbamate is O=C(N[C@H](Cc1ccccc1F)CS(=O)(=O)CI)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-(2-fluorophenyl)-3-(iodomethylsulfonyl)propan-2-yl]carbamate?
The InChIKey is BUNFADVLANKMOZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H19FINO4S/c19-17-9-5-4-8-15(17)10-16(12-26(23,24)13-20)21-18(22)25-11-14-6-2-1-3-7-14/h1-9,16H,10-13H2,(H,21,22)/t16-/m1/s1.
What are the key properties of benzyl N-[(2R)-1-(2-fluorophenyl)-3-(iodomethylsulfonyl)propan-2-yl]carbamate?
benzyl N-[(2R)-1-(2-fluorophenyl)-3-(iodomethylsulfonyl)propan-2-yl]carbamate has a molecular weight of 491.32 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-(2-fluorophenyl)-3-(iodomethylsulfonyl)propan-2-yl]carbamate is sourced from PubChem (CID 89340232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).