[4-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]methanesulfonamide

C9H16N2O2S — CID 91581456

IUPAC[4-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]methanesulfonamide
SMILESNCCC1=CC=C(CS(N)(=O)=O)CC1
InChIInChI=1S/C9H16N2O2S/c10-6-5-8-1-3-9(4-2-8)7-14(11,12)13/h1,3H,2,4-7,10H2,(H2,11,12,13)
InChIKeyLWDJGMDXYSFKCE-UHFFFAOYSA-N
MW216.31 g/mol
LogP0.27
Rot. Bonds4

About [4-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]methanesulfonamide

[4-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]methanesulfonamide (PubChem CID 91581456) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is [4-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]methanesulfonamide.

Molecular Properties

Compound Name[4-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]methanesulfonamide
PubChem CID91581456
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name[4-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]methanesulfonamide
SMILESNCCC1=CC=C(CS(N)(=O)=O)CC1
InChIInChI=1S/C9H16N2O2S/c10-6-5-8-1-3-9(4-2-8)7-14(11,12)13/h1,3H,2,4-7,10H2,(H2,11,12,13)
InChIKeyLWDJGMDXYSFKCE-UHFFFAOYSA-N
XLogP0.27
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1-cyclohexen-1-yl)ethyl]methanesulfonamide
CID 3246760
3-amino-N-[3-(3,6-difluorocyclohexa-1,3-dien-1-yl)propyl]propane-1-sulfonamide
CID 68027191
N-(2-(cyclohex-1-en-1-yl)ethyl)cyclopropanesulfonamide
CID 45497311
N-[2-(cyclohexen-1-yl)ethyl]-2-methylpropane-2-sulfonamide
CID 60069844
N-[2-(cyclohexen-1-yl)ethyl]propane-2-sulfonamide
CID 61361231
(7-amino-5,6,7,8-tetrahydro-2H-naphthalen-1-ylidene)methanesulfonamide
CID 67791947
4-methyl-N-propylcyclohexa-2,4-diene-1-sulfonamide
CID 68052803
4-(2-Aminoethyl)cyclohexa-2,4-diene-1-sulfonamide
CID 70334327
(3Z,5Z)-4-(2-aminoethyl)hepta-3,5-diene-1-sulfonamide
CID 88274862
(1E,3Z,5Z)-4-(2-aminoethyl)hepta-1,3,5-triene-1-sulfonamide
CID 88275059
(2Z,4Z)-4-(2-aminoethyl)hexa-2,4-diene-1-sulfonamide
CID 89034903
4-(Aminomethyl)cyclohexa-1,3-diene-1-sulfonamide
CID 89671976

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]methanesulfonamide?
The IUPAC name of [4-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]methanesulfonamide (CID 91581456) is [4-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]methanesulfonamide.
What is the SMILES notation for [4-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]methanesulfonamide?
The canonical SMILES for [4-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]methanesulfonamide is NCCC1=CC=C(CS(N)(=O)=O)CC1.
What is the InChIKey of [4-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]methanesulfonamide?
The InChIKey is LWDJGMDXYSFKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c10-6-5-8-1-3-9(4-2-8)7-14(11,12)13/h1,3H,2,4-7,10H2,(H2,11,12,13).
What are the key properties of [4-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]methanesulfonamide?
[4-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]methanesulfonamide has a molecular weight of 216.31 g/mol, XLogP of 0.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoethyl)cyclohexa-1,3-dien-1-yl]methanesulfonamide is sourced from PubChem (CID 91581456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).