N-cyclohex-2-en-1-ylmethanesulfonamide;N,N-dimethylmethanesulfinamide;ethane;N-methyl-N-propan-2-ylmethanesulfinamide

C21H53N3O4S3 — CID 167493575

IUPACN-cyclohex-2-en-1-ylmethanesulfonamide;N,N-dimethylmethanesulfinamide;ethane;N-methyl-N-propan-2-ylmethanesulfinamide
SMILESCC.CC.CC.CC(C)N(C)S(C)=O.CN(C)S(C)=O.CS(=O)(=O)NC1C=CCCC1
InChIInChI=1S/C7H13NO2S.C5H13NOS.C3H9NOS.3C2H6/c1-11(9,10)8-7-5-3-2-4-6-7;1-5(2)6(3)8(4)7;1-4(2)6(3)5;3*1-2/h3,5,7-8H,2,4,6H2,1H3;5H,1-4H3;1-3H3;3*1-2H3
InChIKeyAJFMXEGFWOXPGU-UHFFFAOYSA-N
MW507.87 g/mol
LogP4.18
Rot. Bonds5

About N-cyclohex-2-en-1-ylmethanesulfonamide;N,N-dimethylmethanesulfinamide;ethane;N-methyl-N-propan-2-ylmethanesulfinamide

N-cyclohex-2-en-1-ylmethanesulfonamide;N,N-dimethylmethanesulfinamide;ethane;N-methyl-N-propan-2-ylmethanesulfinamide (PubChem CID 167493575) has the molecular formula C21H53N3O4S3 and a molecular weight of 507.87 g/mol. Its IUPAC name is N-cyclohex-2-en-1-ylmethanesulfonamide;N,N-dimethylmethanesulfinamide;ethane;N-methyl-N-propan-2-ylmethanesulfinamide.

Molecular Properties

Compound NameN-cyclohex-2-en-1-ylmethanesulfonamide;N,N-dimethylmethanesulfinamide;ethane;N-methyl-N-propan-2-ylmethanesulfinamide
PubChem CID167493575
Molecular FormulaC21H53N3O4S3
Molecular Weight507.87 g/mol
Exact Mass507.32
IUPAC NameN-cyclohex-2-en-1-ylmethanesulfonamide;N,N-dimethylmethanesulfinamide;ethane;N-methyl-N-propan-2-ylmethanesulfinamide
SMILESCC.CC.CC.CC(C)N(C)S(C)=O.CN(C)S(C)=O.CS(=O)(=O)NC1C=CCCC1
InChIInChI=1S/C7H13NO2S.C5H13NOS.C3H9NOS.3C2H6/c1-11(9,10)8-7-5-3-2-4-6-7;1-5(2)6(3)8(4)7;1-4(2)6(3)5;3*1-2/h3,5,7-8H,2,4,6H2,1H3;5H,1-4H3;1-3H3;3*1-2H3
InChIKeyAJFMXEGFWOXPGU-UHFFFAOYSA-N
XLogP4.18
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.87
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(5R,6E,8R)-8-(tert-butylsulfonylamino)dodeca-1,6,11-trien-5-yl]-2-methylpropane-2-sulfonamide
CID 134996783
N-cyclohex-2-en-1-ylmethanesulfonamide;N,N-dimethylmethanesulfinamide;ethane
CID 167494004
N-cyclohex-2-en-1-ylmethanesulfonamide;ethane
CID 172287631
N-[(6E)-8-(tert-butylsulfonylamino)dodeca-1,6,11-trien-5-yl]-2-methylpropane-2-sulfonamide
CID 12169609
N-[(9R,10E,12R)-12-(tert-butylsulfonylamino)icosa-1,10,19-trien-9-yl]-2-methylpropane-2-sulfonamide
CID 24749885
N-[(5S,6E,8S)-8-(tert-butylsulfonylamino)dodeca-1,6,11-trien-5-yl]-2-methylpropane-2-sulfonamide
CID 24749886
N-[(1R,2E,4R,11E)-4-(tert-butylsulfonylamino)cyclooctadeca-2,11-dien-1-yl]-2-methylpropane-2-sulfonamide
CID 24749887
N-[2-[cyclohex-2-en-1-yl(methyl)amino]ethyl]methanesulfonamide
CID 56789875
N-[2-[[(1R)-cyclohex-2-en-1-yl]-methylamino]ethyl]methanesulfonamide
CID 95626008
N-[2-[[(1S)-cyclohex-2-en-1-yl]-methylamino]ethyl]methanesulfonamide
CID 95626009
N-[(E)-9-(tert-butylsulfonylamino)tetradec-7-en-6-yl]-2-methylpropane-2-sulfonamide
CID 101396854
N-[3-(cyclohex-2-en-1-ylamino)propyl]methanesulfonamide
CID 106336852

Frequently Asked Questions

What is the IUPAC name of N-cyclohex-2-en-1-ylmethanesulfonamide;N,N-dimethylmethanesulfinamide;ethane;N-methyl-N-propan-2-ylmethanesulfinamide?
The IUPAC name of N-cyclohex-2-en-1-ylmethanesulfonamide;N,N-dimethylmethanesulfinamide;ethane;N-methyl-N-propan-2-ylmethanesulfinamide (CID 167493575) is N-cyclohex-2-en-1-ylmethanesulfonamide;N,N-dimethylmethanesulfinamide;ethane;N-methyl-N-propan-2-ylmethanesulfinamide.
What is the SMILES notation for N-cyclohex-2-en-1-ylmethanesulfonamide;N,N-dimethylmethanesulfinamide;ethane;N-methyl-N-propan-2-ylmethanesulfinamide?
The canonical SMILES for N-cyclohex-2-en-1-ylmethanesulfonamide;N,N-dimethylmethanesulfinamide;ethane;N-methyl-N-propan-2-ylmethanesulfinamide is CC.CC.CC.CC(C)N(C)S(C)=O.CN(C)S(C)=O.CS(=O)(=O)NC1C=CCCC1.
What is the InChIKey of N-cyclohex-2-en-1-ylmethanesulfonamide;N,N-dimethylmethanesulfinamide;ethane;N-methyl-N-propan-2-ylmethanesulfinamide?
The InChIKey is AJFMXEGFWOXPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2S.C5H13NOS.C3H9NOS.3C2H6/c1-11(9,10)8-7-5-3-2-4-6-7;1-5(2)6(3)8(4)7;1-4(2)6(3)5;3*1-2/h3,5,7-8H,2,4,6H2,1H3;5H,1-4H3;1-3H3;3*1-2H3.
What are the key properties of N-cyclohex-2-en-1-ylmethanesulfonamide;N,N-dimethylmethanesulfinamide;ethane;N-methyl-N-propan-2-ylmethanesulfinamide?
N-cyclohex-2-en-1-ylmethanesulfonamide;N,N-dimethylmethanesulfinamide;ethane;N-methyl-N-propan-2-ylmethanesulfinamide has a molecular weight of 507.87 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohex-2-en-1-ylmethanesulfonamide;N,N-dimethylmethanesulfinamide;ethane;N-methyl-N-propan-2-ylmethanesulfinamide is sourced from PubChem (CID 167493575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).