2-amino-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]-N,N-dimethylbenzenesulfonamide

C13H21N3O3S — CID 107116582

IUPAC2-amino-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(NCC2(CO)CC2)c1N
InChIInChI=1S/C13H21N3O3S/c1-16(2)20(18,19)11-5-3-4-10(12(11)14)15-8-13(9-17)6-7-13/h3-5,15,17H,6-9,14H2,1-2H3
InChIKeyPXDNOAPPUXFZMW-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.70
Rot. Bonds6

About 2-amino-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]-N,N-dimethylbenzenesulfonamide

2-amino-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]-N,N-dimethylbenzenesulfonamide (PubChem CID 107116582) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-amino-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]-N,N-dimethylbenzenesulfonamide
PubChem CID107116582
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-amino-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(NCC2(CO)CC2)c1N
InChIInChI=1S/C13H21N3O3S/c1-16(2)20(18,19)11-5-3-4-10(12(11)14)15-8-13(9-17)6-7-13/h3-5,15,17H,6-9,14H2,1-2H3
InChIKeyPXDNOAPPUXFZMW-UHFFFAOYSA-N
XLogP0.70
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[(1-hydroxycyclopentyl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 107116415
2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzenesulfonamide
CID 115992904
2-amino-3-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzenesulfonamide
CID 103965374
2-[2-amino-3-(dimethylsulfamoyl)anilino]acetic acid
CID 107116230
[1-[(2-amino-3-fluoroanilino)methyl]cyclopropyl]methanol
CID 115454133
2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
CID 113444816
2-amino-3-[(2-ethyl-2-hydroxybutyl)amino]-N,N-dimethylbenzenesulfonamide
CID 107116413
2-amino-N,N-dimethyl-3-(3,3,3-trifluoropropylamino)benzenesulfonamide
CID 107116285
2-amino-N,N-dimethyl-3-(3-methylsulfonylpropylamino)benzenesulfonamide
CID 107116170
2-amino-3-(tert-butylamino)-N,N-dimethylbenzenesulfonamide
CID 107115613
2-amino-N,N-dimethyl-3-(oxan-4-ylmethylamino)benzenesulfonamide
CID 107116318
1-N-[(1-methylcyclopropyl)methyl]-3-methylsulfonylbenzene-1,2-diamine
CID 114099168

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-amino-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]-N,N-dimethylbenzenesulfonamide (CID 107116582) is 2-amino-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-amino-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-amino-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(NCC2(CO)CC2)c1N.
What is the InChIKey of 2-amino-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]-N,N-dimethylbenzenesulfonamide?
The InChIKey is PXDNOAPPUXFZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-16(2)20(18,19)11-5-3-4-10(12(11)14)15-8-13(9-17)6-7-13/h3-5,15,17H,6-9,14H2,1-2H3.
What are the key properties of 2-amino-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]-N,N-dimethylbenzenesulfonamide?
2-amino-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]-N,N-dimethylbenzenesulfonamide has a molecular weight of 299.40 g/mol, XLogP of 0.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 107116582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).