1-N-[(4-methylsulfonylphenyl)methyl]cyclobutane-1,3-diamine

C12H18N2O2S — CID 80560489

IUPAC1-N-[(4-methylsulfonylphenyl)methyl]cyclobutane-1,3-diamine
SMILESCS(=O)(=O)c1ccc(CNC2CC(N)C2)cc1
InChIInChI=1S/C12H18N2O2S/c1-17(15,16)12-4-2-9(3-5-12)8-14-11-6-10(13)7-11/h2-5,10-11,14H,6-8,13H2,1H3
InChIKeyILNJERCUQGHAIQ-UHFFFAOYSA-N
MW254.35 g/mol
LogP0.67
Rot. Bonds4

About 1-N-[(4-methylsulfonylphenyl)methyl]cyclobutane-1,3-diamine

1-N-[(4-methylsulfonylphenyl)methyl]cyclobutane-1,3-diamine (PubChem CID 80560489) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-N-[(4-methylsulfonylphenyl)methyl]cyclobutane-1,3-diamine.

Molecular Properties

Compound Name1-N-[(4-methylsulfonylphenyl)methyl]cyclobutane-1,3-diamine
PubChem CID80560489
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name1-N-[(4-methylsulfonylphenyl)methyl]cyclobutane-1,3-diamine
SMILESCS(=O)(=O)c1ccc(CNC2CC(N)C2)cc1
InChIInChI=1S/C12H18N2O2S/c1-17(15,16)12-4-2-9(3-5-12)8-14-11-6-10(13)7-11/h2-5,10-11,14H,6-8,13H2,1H3
InChIKeyILNJERCUQGHAIQ-UHFFFAOYSA-N
XLogP0.67
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-N-[(4-methylsulfonylphenyl)methyl]cyclopentane-1,3-diamine
CID 79461145
4-[2-[(3-aminocyclobutyl)amino]ethyl]benzenesulfonamide
CID 80560838
N-[(4-methylsulfonylphenyl)methyl]propane-1-sulfonamide
CID 47387345
N-[(4-methylsulfonylphenyl)methyl]formamide
CID 64992052
N-[(4-ethylsulfonylphenyl)methyl]cyclopropanamine
CID 71015787
2-methyl-N-[(4-methylsulfonylphenyl)methyl]oxolan-3-amine
CID 115336489
N-[[6-(4-methylsulfonylphenyl)-3-pyridinyl]methyl]cyclopropanamine
CID 175646911
3-[amino-(4-methylsulfonylphenyl)methyl]cyclobutan-1-amine
CID 116937380
N-cyclopropyl-4-[(cyclopropylamino)methyl]benzenesulfonamide
CID 60822263
1-N-[(4-ethylphenyl)methyl]cyclohexane-1,3-diamine
CID 106899393
4-amino-1-[4-[[[(3R,5S)-3,5-diaminocyclohexyl]amino]methyl]phenyl]pyrimidin-2-one
CID 168747797
4-[[(2,2-dimethyl-1,3-dioxan-5-yl)amino]methyl]benzenesulfonamide
CID 106658015

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-methylsulfonylphenyl)methyl]cyclobutane-1,3-diamine?
The IUPAC name of 1-N-[(4-methylsulfonylphenyl)methyl]cyclobutane-1,3-diamine (CID 80560489) is 1-N-[(4-methylsulfonylphenyl)methyl]cyclobutane-1,3-diamine.
What is the SMILES notation for 1-N-[(4-methylsulfonylphenyl)methyl]cyclobutane-1,3-diamine?
The canonical SMILES for 1-N-[(4-methylsulfonylphenyl)methyl]cyclobutane-1,3-diamine is CS(=O)(=O)c1ccc(CNC2CC(N)C2)cc1.
What is the InChIKey of 1-N-[(4-methylsulfonylphenyl)methyl]cyclobutane-1,3-diamine?
The InChIKey is ILNJERCUQGHAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-17(15,16)12-4-2-9(3-5-12)8-14-11-6-10(13)7-11/h2-5,10-11,14H,6-8,13H2,1H3.
What are the key properties of 1-N-[(4-methylsulfonylphenyl)methyl]cyclobutane-1,3-diamine?
1-N-[(4-methylsulfonylphenyl)methyl]cyclobutane-1,3-diamine has a molecular weight of 254.35 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-methylsulfonylphenyl)methyl]cyclobutane-1,3-diamine is sourced from PubChem (CID 80560489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).