tert-butyl N-[(1S,2S)-2-(benzenesulfonyl)-2-cyano-1-phenylpropyl]carbamate

C21H24N2O4S — CID 102451304

IUPACtert-butyl N-[(1S,2S)-2-(benzenesulfonyl)-2-cyano-1-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@](C)(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24N2O4S/c1-20(2,3)27-19(24)23-18(16-11-7-5-8-12-16)21(4,15-22)28(25,26)17-13-9-6-10-14-17/h5-14,18H,1-4H3,(H,23,24)/t18-,21+/m0/s1
InChIKeyQYATVQBHNDXQQF-GHTZIAJQSA-N
MW400.50 g/mol
LogP4.01
Rot. Bonds5

About tert-butyl N-[(1S,2S)-2-(benzenesulfonyl)-2-cyano-1-phenylpropyl]carbamate

tert-butyl N-[(1S,2S)-2-(benzenesulfonyl)-2-cyano-1-phenylpropyl]carbamate (PubChem CID 102451304) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-(benzenesulfonyl)-2-cyano-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-2-(benzenesulfonyl)-2-cyano-1-phenylpropyl]carbamate
PubChem CID102451304
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Nametert-butyl N-[(1S,2S)-2-(benzenesulfonyl)-2-cyano-1-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@](C)(C#N)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H24N2O4S/c1-20(2,3)27-19(24)23-18(16-11-7-5-8-12-16)21(4,15-22)28(25,26)17-13-9-6-10-14-17/h5-14,18H,1-4H3,(H,23,24)/t18-,21+/m0/s1
InChIKeyQYATVQBHNDXQQF-GHTZIAJQSA-N
XLogP4.01
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(Benzenesulfonylphenylmethyl)carbamic acid tert-butyl ester
CID 9997832
tert-butyl N-[(E,2S)-4-(benzenesulfonyl)-4-fluoro-1-phenyl-3-(2-phenylethylsulfanyl)but-3-en-2-yl]carbamate
CID 44444727
tert-butyl N-[(Z,2S)-4-(benzenesulfonyl)-4-fluoro-1-phenyl-3-(2-phenylethylsulfanyl)but-3-en-2-yl]carbamate
CID 44444728
tert-butyl N-[benzenesulfonyl-(4-fluorophenyl)methyl]carbamate
CID 11152767
tert-butyl N-[(1S)-2,2-bis(benzenesulfonyl)-2-fluoro-1-phenylethyl]carbamate
CID 25030231
tert-butyl N-[benzenesulfonyl-(2-fluorophenyl)methyl]carbamate
CID 102481543
N-[alpha-(Phenylsulfonyl)-4-(trifluoromethyl)benzyl]carbamic acid tert-butyl ester
CID 45103093
tert-butyl N-[benzenesulfonyl-(3-fluorophenyl)methyl]carbamate
CID 164687204
tert-butyl N-[(1R,2S)-2-cyano-1,2-diphenyl-2-(trifluoromethylsulfanyl)ethyl]carbamate
CID 176438285
tert-butyl N-[(4-methylphenyl)sulfonyl-phenylmethyl]carbamate
CID 6917587
tert-butyl N-[(4-methylphenyl)-(4-methylphenyl)sulfonylmethyl]carbamate
CID 10193920
(S,E)-N-Boc-1-phenyl-4-(phenylsulfonyl)but-3-en-2-amine
CID 10862018

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-2-(benzenesulfonyl)-2-cyano-1-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-2-(benzenesulfonyl)-2-cyano-1-phenylpropyl]carbamate (CID 102451304) is tert-butyl N-[(1S,2S)-2-(benzenesulfonyl)-2-cyano-1-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-2-(benzenesulfonyl)-2-cyano-1-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-2-(benzenesulfonyl)-2-cyano-1-phenylpropyl]carbamate is CC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@](C)(C#N)S(=O)(=O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S,2S)-2-(benzenesulfonyl)-2-cyano-1-phenylpropyl]carbamate?
The InChIKey is QYATVQBHNDXQQF-GHTZIAJQSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-20(2,3)27-19(24)23-18(16-11-7-5-8-12-16)21(4,15-22)28(25,26)17-13-9-6-10-14-17/h5-14,18H,1-4H3,(H,23,24)/t18-,21+/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S)-2-(benzenesulfonyl)-2-cyano-1-phenylpropyl]carbamate?
tert-butyl N-[(1S,2S)-2-(benzenesulfonyl)-2-cyano-1-phenylpropyl]carbamate has a molecular weight of 400.50 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-2-(benzenesulfonyl)-2-cyano-1-phenylpropyl]carbamate is sourced from PubChem (CID 102451304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).