1-pentan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine

C11H20N2O2S — CID 152744515

IUPAC1-pentan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine
SMILESCCCC(C)S(=O)(=O)C1(N)C=CC=CC1N
InChIInChI=1S/C11H20N2O2S/c1-3-6-9(2)16(14,15)11(13)8-5-4-7-10(11)12/h4-5,7-10H,3,6,12-13H2,1-2H3
InChIKeyVBUJYKYGONFDJQ-UHFFFAOYSA-N
MW244.36 g/mol
LogP0.70
Rot. Bonds4

About 1-pentan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine

1-pentan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine (PubChem CID 152744515) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 1-pentan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine.

Molecular Properties

Compound Name1-pentan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine
PubChem CID152744515
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Name1-pentan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine
SMILESCCCC(C)S(=O)(=O)C1(N)C=CC=CC1N
InChIInChI=1S/C11H20N2O2S/c1-3-6-9(2)16(14,15)11(13)8-5-4-7-10(11)12/h4-5,7-10H,3,6,12-13H2,1-2H3
InChIKeyVBUJYKYGONFDJQ-UHFFFAOYSA-N
XLogP0.70
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2Z,4E)-5-aminohexa-2,4-dienyl]sulfonylcyclohexa-2,4-dien-1-amine
CID 59901878
ethane;5-ethenyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-2,3-dihydrothiophen-3-amine
CID 143343217
1-Propan-2-ylsulfonylcyclohexa-2,4-dien-1-amine
CID 151789723
1-Pentan-3-ylsulfonylcyclohexa-3,5-diene-1,2-diamine
CID 152744439
1-(2,2-Dimethylpropylsulfonyl)cyclohexa-3,5-diene-1,2-diamine
CID 152744699
1-Cyclohexylsulfonylcyclohexa-3,5-diene-1,2-diamine
CID 152748380
1-Cyclopentylsulfonylcyclohexa-3,5-diene-1,2-diamine
CID 152748396
1-Cyclopropylsulfonylcyclohexa-3,5-diene-1,2-diamine
CID 152748426
1-Propan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine
CID 152749279
1-Methylsulfonylcyclohexa-3,5-diene-1,2-diamine
CID 152749695
1-Propylsulfonylcyclohexa-3,5-diene-1,2-diamine
CID 152750237
1-Butan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine
CID 152751025

Frequently Asked Questions

What is the IUPAC name of 1-pentan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine?
The IUPAC name of 1-pentan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine (CID 152744515) is 1-pentan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine.
What is the SMILES notation for 1-pentan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine?
The canonical SMILES for 1-pentan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine is CCCC(C)S(=O)(=O)C1(N)C=CC=CC1N.
What is the InChIKey of 1-pentan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine?
The InChIKey is VBUJYKYGONFDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-3-6-9(2)16(14,15)11(13)8-5-4-7-10(11)12/h4-5,7-10H,3,6,12-13H2,1-2H3.
What are the key properties of 1-pentan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine?
1-pentan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine has a molecular weight of 244.36 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-2-ylsulfonylcyclohexa-3,5-diene-1,2-diamine is sourced from PubChem (CID 152744515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).