tert-butyl N-[(R)-benzenesulfonyl-(4-cyanophenyl)methyl]carbamate

C19H20N2O4S — CID 124581087

IUPACtert-butyl N-[(R)-benzenesulfonyl-(4-cyanophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc(C#N)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20N2O4S/c1-19(2,3)25-18(22)21-17(15-11-9-14(13-20)10-12-15)26(23,24)16-7-5-4-6-8-16/h4-12,17H,1-3H3,(H,21,22)/t17-/m1/s1
InChIKeyWRSNHXTZVJGPKK-QGZVFWFLSA-N
MW372.45 g/mol
LogP3.56
Rot. Bonds4

About tert-butyl N-[(R)-benzenesulfonyl-(4-cyanophenyl)methyl]carbamate

tert-butyl N-[(R)-benzenesulfonyl-(4-cyanophenyl)methyl]carbamate (PubChem CID 124581087) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is tert-butyl N-[(R)-benzenesulfonyl-(4-cyanophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(R)-benzenesulfonyl-(4-cyanophenyl)methyl]carbamate
PubChem CID124581087
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Nametert-butyl N-[(R)-benzenesulfonyl-(4-cyanophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccc(C#N)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C19H20N2O4S/c1-19(2,3)25-18(22)21-17(15-11-9-14(13-20)10-12-15)26(23,24)16-7-5-4-6-8-16/h4-12,17H,1-3H3,(H,21,22)/t17-/m1/s1
InChIKeyWRSNHXTZVJGPKK-QGZVFWFLSA-N
XLogP3.56
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate
CID 6917587
tert-butyl N-[(4-methylphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10193920
3-bromo-4-formylbenzonitrile;tert-butyl N-[benzenesulfonyl-(2-bromo-4-cyanophenyl)methyl]carbamate
CID 118695688
tert-butyl N-[benzenesulfonyl-[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 59536907
tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
tert-butyl N-[(1R)-1-(4-cyanophenyl)-2-phenylethyl]carbamate
CID 102141553
tert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate
CID 102481543
tert-butyl N-[(4-methoxyphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10287389
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
CID 124648636
tert-butyl N-[benzenesulfonyl-(3-phenylmethoxyphenyl)methyl]carbamate
CID 71268083
tert-butyl N-[1-amino-1-[4-(4-cyanophenyl)phenyl]-3-oxopropan-2-yl]carbamate
CID 123198833
tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate
CID 122398460

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(R)-benzenesulfonyl-(4-cyanophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(R)-benzenesulfonyl-(4-cyanophenyl)methyl]carbamate (CID 124581087) is tert-butyl N-[(R)-benzenesulfonyl-(4-cyanophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(R)-benzenesulfonyl-(4-cyanophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(R)-benzenesulfonyl-(4-cyanophenyl)methyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccc(C#N)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(R)-benzenesulfonyl-(4-cyanophenyl)methyl]carbamate?
The InChIKey is WRSNHXTZVJGPKK-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-19(2,3)25-18(22)21-17(15-11-9-14(13-20)10-12-15)26(23,24)16-7-5-4-6-8-16/h4-12,17H,1-3H3,(H,21,22)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(R)-benzenesulfonyl-(4-cyanophenyl)methyl]carbamate?
tert-butyl N-[(R)-benzenesulfonyl-(4-cyanophenyl)methyl]carbamate has a molecular weight of 372.45 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(R)-benzenesulfonyl-(4-cyanophenyl)methyl]carbamate is sourced from PubChem (CID 124581087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).