N-[(1S)-1-(4-bromophenyl)ethyl]-1-cyanomethanesulfonamide

C10H11BrN2O2S — CID 106833750

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-1-cyanomethanesulfonamide
SMILESC[C@H](NS(=O)(=O)CC#N)c1ccc(Br)cc1
InChIInChI=1S/C10H11BrN2O2S/c1-8(13-16(14,15)7-6-12)9-2-4-10(11)5-3-9/h2-5,8,13H,7H2,1H3/t8-/m0/s1
InChIKeyMOBWDJMKBYXFJH-QMMMGPOBSA-N
MW303.18 g/mol
LogP1.95
Rot. Bonds4

About N-[(1S)-1-(4-bromophenyl)ethyl]-1-cyanomethanesulfonamide

N-[(1S)-1-(4-bromophenyl)ethyl]-1-cyanomethanesulfonamide (PubChem CID 106833750) has the molecular formula C10H11BrN2O2S and a molecular weight of 303.18 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-1-cyanomethanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-1-cyanomethanesulfonamide
PubChem CID106833750
Molecular FormulaC10H11BrN2O2S
Molecular Weight303.18 g/mol
Exact Mass301.97
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-1-cyanomethanesulfonamide
SMILESC[C@H](NS(=O)(=O)CC#N)c1ccc(Br)cc1
InChIInChI=1S/C10H11BrN2O2S/c1-8(13-16(14,15)7-6-12)9-2-4-10(11)5-3-9/h2-5,8,13H,7H2,1H3/t8-/m0/s1
InChIKeyMOBWDJMKBYXFJH-QMMMGPOBSA-N
XLogP1.95
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1-(4-bromophenyl)ethyl]ethanesulfonamide
CID 28560656
N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylmethanesulfonamide
CID 33037887
N-[1-(4-bromophenyl)ethyl]-3-(methylamino)propane-1-sulfonamide
CID 106049535
N-[1-(4-bromophenyl)ethyl]-3-methoxypropane-1-sulfonamide
CID 55171538
1-(4-bromophenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]methanesulfonamide
CID 93488201
N-[1-(4-bromophenyl)ethyl]-2-(propylamino)ethanesulfonamide
CID 106049594
2-bromo-N-[(1S)-1-(4-bromophenyl)ethyl]benzenesulfonamide
CID 26944075
3-[[(1R)-1-(4-bromophenyl)ethyl]amino]pentanenitrile
CID 81360191
3-cyano-N-[1-(4-ethylphenyl)ethyl]propane-1-sulfonamide
CID 56787518
2-[4-[1-(4-bromophenyl)ethylamino]phenyl]acetonitrile
CID 43722207
4-bromo-N-[1-(4-butan-2-ylphenyl)ethyl]benzenesulfonamide
CID 22204714
3-[3-[1-(cyanomethylsulfonylamino)ethyl]phenyl]prop-2-enoic acid
CID 77072853

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-1-cyanomethanesulfonamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-1-cyanomethanesulfonamide (CID 106833750) is N-[(1S)-1-(4-bromophenyl)ethyl]-1-cyanomethanesulfonamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-1-cyanomethanesulfonamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-1-cyanomethanesulfonamide is C[C@H](NS(=O)(=O)CC#N)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-1-cyanomethanesulfonamide?
The InChIKey is MOBWDJMKBYXFJH-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11BrN2O2S/c1-8(13-16(14,15)7-6-12)9-2-4-10(11)5-3-9/h2-5,8,13H,7H2,1H3/t8-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-1-cyanomethanesulfonamide?
N-[(1S)-1-(4-bromophenyl)ethyl]-1-cyanomethanesulfonamide has a molecular weight of 303.18 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-1-cyanomethanesulfonamide is sourced from PubChem (CID 106833750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).