benzyl N-[(2R)-1-chloro-1,1-difluoro-3-[(S)-naphthalen-1-ylsulfinyl]propan-2-yl]carbamate

C21H18ClF2NO3S — CID 11282047

IUPACbenzyl N-[(2R)-1-chloro-1,1-difluoro-3-[(S)-naphthalen-1-ylsulfinyl]propan-2-yl]carbamate
SMILESO=C(N[C@H](C[S@](=O)c1cccc2ccccc12)C(F)(F)Cl)OCc1ccccc1
InChIInChI=1S/C21H18ClF2NO3S/c22-21(23,24)19(25-20(26)28-13-15-7-2-1-3-8-15)14-29(27)18-12-6-10-16-9-4-5-11-17(16)18/h1-12,19H,13-14H2,(H,25,26)/t19-,29+/m1/s1
InChIKeyAULBPPCTVFMBKU-XBBWARJSSA-N
MW437.90 g/mol
LogP5.07
Rot. Bonds7

About benzyl N-[(2R)-1-chloro-1,1-difluoro-3-[(S)-naphthalen-1-ylsulfinyl]propan-2-yl]carbamate

benzyl N-[(2R)-1-chloro-1,1-difluoro-3-[(S)-naphthalen-1-ylsulfinyl]propan-2-yl]carbamate (PubChem CID 11282047) has the molecular formula C21H18ClF2NO3S and a molecular weight of 437.90 g/mol. Its IUPAC name is benzyl N-[(2R)-1-chloro-1,1-difluoro-3-[(S)-naphthalen-1-ylsulfinyl]propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-chloro-1,1-difluoro-3-[(S)-naphthalen-1-ylsulfinyl]propan-2-yl]carbamate
PubChem CID11282047
Molecular FormulaC21H18ClF2NO3S
Molecular Weight437.90 g/mol
Exact Mass437.07
IUPAC Namebenzyl N-[(2R)-1-chloro-1,1-difluoro-3-[(S)-naphthalen-1-ylsulfinyl]propan-2-yl]carbamate
SMILESO=C(N[C@H](C[S@](=O)c1cccc2ccccc12)C(F)(F)Cl)OCc1ccccc1
InChIInChI=1S/C21H18ClF2NO3S/c22-21(23,24)19(25-20(26)28-13-15-7-2-1-3-8-15)14-29(27)18-12-6-10-16-9-4-5-11-17(16)18/h1-12,19H,13-14H2,(H,25,26)/t19-,29+/m1/s1
InChIKeyAULBPPCTVFMBKU-XBBWARJSSA-N
XLogP5.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.90
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-(1-amino-2,2,2-trifluoroethyl)carbamate
CID 45036579
benzyl N-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]carbamate
CID 825900
3-(phenylmethoxycarbonylamino)-3-(2,2,2-trifluoroethoxy)propanoic acid
CID 175256770
benzyl N-[(1R)-1-fluoro-2-phenylethyl]carbamate
CID 11346335
ethyl 4,4,4-trifluoro-3-(phenylmethoxycarbonylamino)butanoate
CID 162782346
benzyl N-[(3S)-6,6,7,7,7-pentafluoro-2-hydroxy-2-methylheptan-3-yl]carbamate
CID 129410876
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
benzyl N-(1-ethylsulfonyl-2,2-difluoroethyl)carbamate
CID 11833754
benzyl N-[(2R)-1-amino-3,3-difluorohexan-2-yl]carbamate
CID 130316482
benzyl N-[(1S)-2,2,2-trichloro-1-phenoxyethyl]carbamate
CID 1101103
methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 11077150
2,2,2-trichloroethyl (2S)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 11280643

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-chloro-1,1-difluoro-3-[(S)-naphthalen-1-ylsulfinyl]propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-chloro-1,1-difluoro-3-[(S)-naphthalen-1-ylsulfinyl]propan-2-yl]carbamate (CID 11282047) is benzyl N-[(2R)-1-chloro-1,1-difluoro-3-[(S)-naphthalen-1-ylsulfinyl]propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-chloro-1,1-difluoro-3-[(S)-naphthalen-1-ylsulfinyl]propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-chloro-1,1-difluoro-3-[(S)-naphthalen-1-ylsulfinyl]propan-2-yl]carbamate is O=C(N[C@H](C[S@](=O)c1cccc2ccccc12)C(F)(F)Cl)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-chloro-1,1-difluoro-3-[(S)-naphthalen-1-ylsulfinyl]propan-2-yl]carbamate?
The InChIKey is AULBPPCTVFMBKU-XBBWARJSSA-N. The full InChI is InChI=1S/C21H18ClF2NO3S/c22-21(23,24)19(25-20(26)28-13-15-7-2-1-3-8-15)14-29(27)18-12-6-10-16-9-4-5-11-17(16)18/h1-12,19H,13-14H2,(H,25,26)/t19-,29+/m1/s1.
What are the key properties of benzyl N-[(2R)-1-chloro-1,1-difluoro-3-[(S)-naphthalen-1-ylsulfinyl]propan-2-yl]carbamate?
benzyl N-[(2R)-1-chloro-1,1-difluoro-3-[(S)-naphthalen-1-ylsulfinyl]propan-2-yl]carbamate has a molecular weight of 437.90 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-chloro-1,1-difluoro-3-[(S)-naphthalen-1-ylsulfinyl]propan-2-yl]carbamate is sourced from PubChem (CID 11282047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).