3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide

C12H18N2O3S — CID 115454078

IUPAC3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide
SMILESCc1c(N)cccc1S(=O)(=O)NCC1(CO)CC1
InChIInChI=1S/C12H18N2O3S/c1-9-10(13)3-2-4-11(9)18(16,17)14-7-12(8-15)5-6-12/h2-4,14-15H,5-8,13H2,1H3
InChIKeyNPGBRAQWMJKIPE-UHFFFAOYSA-N
MW270.35 g/mol
LogP0.63
Rot. Bonds5

About 3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide

3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide (PubChem CID 115454078) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide
PubChem CID115454078
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide
SMILESCc1c(N)cccc1S(=O)(=O)NCC1(CO)CC1
InChIInChI=1S/C12H18N2O3S/c1-9-10(13)3-2-4-11(9)18(16,17)14-7-12(8-15)5-6-12/h2-4,14-15H,5-8,13H2,1H3
InChIKeyNPGBRAQWMJKIPE-UHFFFAOYSA-N
XLogP0.63
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-methylbenzenesulfonamide
CID 110642394
5-amino-4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide
CID 115454066
2-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methoxybenzenesulfonamide
CID 115454045
3-amino-N-(6-hydroxyhexyl)-2-methylbenzenesulfonamide
CID 107843457
3-amino-N-(5-hydroxypentyl)-2-methylbenzenesulfonamide
CID 107316310
methyl 2-[[1-(hydroxymethyl)cyclopropyl]methylsulfamoyl]benzoate
CID 115455434
3-amino-N-[(3-methoxyoxolan-3-yl)methyl]-2-methylbenzenesulfonamide
CID 104758612
3-[(3-amino-2-methylphenyl)sulfonylamino]propanamide
CID 43553098
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-4-methylsulfonylbenzenesulfonamide
CID 115455389
5-bromo-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide
CID 115455427
5-amino-4-bromo-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-methylbenzenesulfonamide
CID 114625986
3-amino-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-methylbenzenesulfonamide
CID 62527798

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide?
The IUPAC name of 3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide (CID 115454078) is 3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide is Cc1c(N)cccc1S(=O)(=O)NCC1(CO)CC1.
What is the InChIKey of 3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide?
The InChIKey is NPGBRAQWMJKIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-9-10(13)3-2-4-11(9)18(16,17)14-7-12(8-15)5-6-12/h2-4,14-15H,5-8,13H2,1H3.
What are the key properties of 3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide?
3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide has a molecular weight of 270.35 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 115454078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).