[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl] carbamate

C12H14N2O4S — CID 175151348

IUPAC[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl] carbamate
SMILESCCS(=O)(=O)c1ccc([C@H](CC#N)OC(N)=O)cc1
InChIInChI=1S/C12H14N2O4S/c1-2-19(16,17)10-5-3-9(4-6-10)11(7-8-13)18-12(14)15/h3-6,11H,2,7H2,1H3,(H2,14,15)/t11-/m0/s1
InChIKeyDWBLULUWYKWTNJ-NSHDSACASA-N
MW282.32 g/mol
LogP1.53
Rot. Bonds5

About [(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl] carbamate

[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl] carbamate (PubChem CID 175151348) has the molecular formula C12H14N2O4S and a molecular weight of 282.32 g/mol. Its IUPAC name is [(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl] carbamate.

Molecular Properties

Compound Name[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl] carbamate
PubChem CID175151348
Molecular FormulaC12H14N2O4S
Molecular Weight282.32 g/mol
Exact Mass282.07
IUPAC Name[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl] carbamate
SMILESCCS(=O)(=O)c1ccc([C@H](CC#N)OC(N)=O)cc1
InChIInChI=1S/C12H14N2O4S/c1-2-19(16,17)10-5-3-9(4-6-10)11(7-8-13)18-12(14)15/h3-6,11H,2,7H2,1H3,(H2,14,15)/t11-/m0/s1
InChIKeyDWBLULUWYKWTNJ-NSHDSACASA-N
XLogP1.53
TPSA110.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R)-2-(carbamoylamino)-1-(4-ethylsulfonylphenyl)ethyl] carbamate
CID 175360295
[(2R)-2-amino-2-(4-ethylsulfonylphenyl)ethyl] carbamate;hydrochloride
CID 166644392
3-carbamoyloxy-2-(4-ethylsulfonylphenyl)propanoic acid
CID 156774002
amino-(4-ethylsulfonylphenyl)methanol
CID 116939662
amino-(4-ethylsulfonylphenyl)methanethiol
CID 116939510
3-(3-ethylsulfonylphenyl)-3-iodopropanenitrile
CID 126660916
(1R,2R)-1-amino-1-(4-ethylsulfonylphenyl)propan-2-ol
CID 121290550
3-amino-3-(5-ethylsulfonyl-2-pyridinyl)propanenitrile;hydrochloride
CID 166644076
(3S)-3-amino-3-(5-ethylsulfonyl-2-pyridinyl)propanenitrile;hydrochloride
CID 156774026
2-amino-1-(4-ethylsulfonylphenyl)ethanethiol
CID 116868654
2-(4-ethylsulfonylphenyl)-2-fluoroethanol
CID 105425917
3-amino-3-(4-ethylsulfonylphenyl)propan-1-ol;hydrochloride
CID 166644481

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl] carbamate?
The IUPAC name of [(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl] carbamate (CID 175151348) is [(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl] carbamate.
What is the SMILES notation for [(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl] carbamate?
The canonical SMILES for [(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl] carbamate is CCS(=O)(=O)c1ccc([C@H](CC#N)OC(N)=O)cc1.
What is the InChIKey of [(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl] carbamate?
The InChIKey is DWBLULUWYKWTNJ-NSHDSACASA-N. The full InChI is InChI=1S/C12H14N2O4S/c1-2-19(16,17)10-5-3-9(4-6-10)11(7-8-13)18-12(14)15/h3-6,11H,2,7H2,1H3,(H2,14,15)/t11-/m0/s1.
What are the key properties of [(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl] carbamate?
[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl] carbamate has a molecular weight of 282.32 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl] carbamate is sourced from PubChem (CID 175151348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).