N-butyl-1-cyano-N-[(1S)-1-phenylethyl]methanesulfonamide

C14H20N2O2S — CID 97243814

IUPACN-butyl-1-cyano-N-[(1S)-1-phenylethyl]methanesulfonamide
SMILESCCCCN([C@@H](C)c1ccccc1)S(=O)(=O)CC#N
InChIInChI=1S/C14H20N2O2S/c1-3-4-11-16(19(17,18)12-10-15)13(2)14-8-6-5-7-9-14/h5-9,13H,3-4,11-12H2,1-2H3/t13-/m0/s1
InChIKeyNCYONSZYYYZZNM-ZDUSSCGKSA-N
MW280.39 g/mol
LogP2.70
Rot. Bonds7

About N-butyl-1-cyano-N-[(1S)-1-phenylethyl]methanesulfonamide

N-butyl-1-cyano-N-[(1S)-1-phenylethyl]methanesulfonamide (PubChem CID 97243814) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is N-butyl-1-cyano-N-[(1S)-1-phenylethyl]methanesulfonamide.

Molecular Properties

Compound NameN-butyl-1-cyano-N-[(1S)-1-phenylethyl]methanesulfonamide
PubChem CID97243814
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC NameN-butyl-1-cyano-N-[(1S)-1-phenylethyl]methanesulfonamide
SMILESCCCCN([C@@H](C)c1ccccc1)S(=O)(=O)CC#N
InChIInChI=1S/C14H20N2O2S/c1-3-4-11-16(19(17,18)12-10-15)13(2)14-8-6-5-7-9-14/h5-9,13H,3-4,11-12H2,1-2H3/t13-/m0/s1
InChIKeyNCYONSZYYYZZNM-ZDUSSCGKSA-N
XLogP2.70
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Ethylsulfonyl-4-(4-phenylbutan-2-yl)piperazine
CID 2902684
N-benzyl-N-prop-2-ynylethenesulfonamide
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CID 51359867
N-cyclohexyl-N-methyl-1-phenylmethanesulfonamide
CID 669286
2-(benzylamino)-N-cyclohexylethanesulfonamide
CID 45479973
N-benzyl-2-(octylamino)ethanesulfonamide
CID 45479985
N-benzyl-2-(butylamino)ethanesulfonamide
CID 45479989
2-Benzyl-1lambda6,2-thiazolidine-1,1-dione
CID 13493128
3-[Benzyl(dimethyl)ammonio]propane-1-sulfonate
CID 4386830
2-[4-(2-benzyl-1,1-dioxo-1,2-thiazolidin-4-yl)piperazin-1-yl]-N,N-dimethylethanamine
CID 51359864
N'-[2-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2-thiazolidin-4-yl]-N,N,N'-trimethylethane-1,2-diamine
CID 51360648
[(Dimethylamino)sulfonyl](methylethyl)benzylamine
CID 669852

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-cyano-N-[(1S)-1-phenylethyl]methanesulfonamide?
The IUPAC name of N-butyl-1-cyano-N-[(1S)-1-phenylethyl]methanesulfonamide (CID 97243814) is N-butyl-1-cyano-N-[(1S)-1-phenylethyl]methanesulfonamide.
What is the SMILES notation for N-butyl-1-cyano-N-[(1S)-1-phenylethyl]methanesulfonamide?
The canonical SMILES for N-butyl-1-cyano-N-[(1S)-1-phenylethyl]methanesulfonamide is CCCCN([C@@H](C)c1ccccc1)S(=O)(=O)CC#N.
What is the InChIKey of N-butyl-1-cyano-N-[(1S)-1-phenylethyl]methanesulfonamide?
The InChIKey is NCYONSZYYYZZNM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-3-4-11-16(19(17,18)12-10-15)13(2)14-8-6-5-7-9-14/h5-9,13H,3-4,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of N-butyl-1-cyano-N-[(1S)-1-phenylethyl]methanesulfonamide?
N-butyl-1-cyano-N-[(1S)-1-phenylethyl]methanesulfonamide has a molecular weight of 280.39 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-cyano-N-[(1S)-1-phenylethyl]methanesulfonamide is sourced from PubChem (CID 97243814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).