1-N-(1-methylcyclopentyl)-3-methylsulfonylbenzene-1,2-diamine

C13H20N2O2S — CID 82002397

IUPAC1-N-(1-methylcyclopentyl)-3-methylsulfonylbenzene-1,2-diamine
SMILESCC1(Nc2cccc(S(C)(=O)=O)c2N)CCCC1
InChIInChI=1S/C13H20N2O2S/c1-13(8-3-4-9-13)15-10-6-5-7-11(12(10)14)18(2,16)17/h5-7,15H,3-4,8-9,14H2,1-2H3
InChIKeyRKAJUEPVRVRDIL-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.42
Rot. Bonds3

About 1-N-(1-methylcyclopentyl)-3-methylsulfonylbenzene-1,2-diamine

1-N-(1-methylcyclopentyl)-3-methylsulfonylbenzene-1,2-diamine (PubChem CID 82002397) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-N-(1-methylcyclopentyl)-3-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(1-methylcyclopentyl)-3-methylsulfonylbenzene-1,2-diamine
PubChem CID82002397
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name1-N-(1-methylcyclopentyl)-3-methylsulfonylbenzene-1,2-diamine
SMILESCC1(Nc2cccc(S(C)(=O)=O)c2N)CCCC1
InChIInChI=1S/C13H20N2O2S/c1-13(8-3-4-9-13)15-10-6-5-7-11(12(10)14)18(2,16)17/h5-7,15H,3-4,8-9,14H2,1-2H3
InChIKeyRKAJUEPVRVRDIL-UHFFFAOYSA-N
XLogP2.42
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-[(1-methylcyclopropyl)methyl]-3-methylsulfonylbenzene-1,2-diamine
CID 114099168
3-bromo-1-N-(1-methylcyclobutyl)benzene-1,2-diamine
CID 130577498
2-amino-3-[(1-methylcyclopentyl)methylamino]benzenesulfonamide
CID 112674911
2-cyclobutyl-6-methylsulfonylaniline
CID 156805851
3-N-(1-methylcyclopentyl)pyridine-2,3-diamine
CID 104540031
3-methylsulfonyl-1-N-(2,4,4-trimethylpentan-2-yl)benzene-1,2-diamine
CID 82002582
N-[(1-methylcyclohexyl)methyl]-2-methylsulfonylaniline
CID 103753761
2-[1-(2-methylsulfonylanilino)cyclobutyl]acetic acid
CID 79845618
1-N-(3,5-difluorophenyl)-3-methylsulfonylbenzene-1,2-diamine
CID 82002659
2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzenesulfonamide
CID 115992904
2-(2-amino-3-methylsulfonylanilino)ethylurea
CID 83117083
1-N-(3,4-dimethylphenyl)-3-methylsulfonylbenzene-1,2-diamine
CID 82003242

Frequently Asked Questions

What is the IUPAC name of 1-N-(1-methylcyclopentyl)-3-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-(1-methylcyclopentyl)-3-methylsulfonylbenzene-1,2-diamine (CID 82002397) is 1-N-(1-methylcyclopentyl)-3-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(1-methylcyclopentyl)-3-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(1-methylcyclopentyl)-3-methylsulfonylbenzene-1,2-diamine is CC1(Nc2cccc(S(C)(=O)=O)c2N)CCCC1.
What is the InChIKey of 1-N-(1-methylcyclopentyl)-3-methylsulfonylbenzene-1,2-diamine?
The InChIKey is RKAJUEPVRVRDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-13(8-3-4-9-13)15-10-6-5-7-11(12(10)14)18(2,16)17/h5-7,15H,3-4,8-9,14H2,1-2H3.
What are the key properties of 1-N-(1-methylcyclopentyl)-3-methylsulfonylbenzene-1,2-diamine?
1-N-(1-methylcyclopentyl)-3-methylsulfonylbenzene-1,2-diamine has a molecular weight of 268.38 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1-methylcyclopentyl)-3-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 82002397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).