5-amino-3-[(3-hydroxycyclobutyl)methylamino]-2-methylbenzenesulfonamide

C12H19N3O3S — CID 79904586

IUPAC5-amino-3-[(3-hydroxycyclobutyl)methylamino]-2-methylbenzenesulfonamide
SMILESCc1c(NCC2CC(O)C2)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C12H19N3O3S/c1-7-11(15-6-8-2-10(16)3-8)4-9(13)5-12(7)19(14,17)18/h4-5,8,10,15-16H,2-3,6,13H2,1H3,(H2,14,17,18)
InChIKeyCHUVHDYAVPXWTA-UHFFFAOYSA-N
MW285.37 g/mol
LogP0.41
Rot. Bonds4

About 5-amino-3-[(3-hydroxycyclobutyl)methylamino]-2-methylbenzenesulfonamide

5-amino-3-[(3-hydroxycyclobutyl)methylamino]-2-methylbenzenesulfonamide (PubChem CID 79904586) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 5-amino-3-[(3-hydroxycyclobutyl)methylamino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-[(3-hydroxycyclobutyl)methylamino]-2-methylbenzenesulfonamide
PubChem CID79904586
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name5-amino-3-[(3-hydroxycyclobutyl)methylamino]-2-methylbenzenesulfonamide
SMILESCc1c(NCC2CC(O)C2)cc(N)cc1S(N)(=O)=O
InChIInChI=1S/C12H19N3O3S/c1-7-11(15-6-8-2-10(16)3-8)4-9(13)5-12(7)19(14,17)18/h4-5,8,10,15-16H,2-3,6,13H2,1H3,(H2,14,17,18)
InChIKeyCHUVHDYAVPXWTA-UHFFFAOYSA-N
XLogP0.41
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-methyl-3-[(2-methylcyclohexyl)methylamino]benzenesulfonamide
CID 79900416
5-amino-2-[(3-hydroxycyclobutyl)methylamino]-N-methylbenzenesulfonamide
CID 103287162
5-amino-3-(2-hydroxypropylamino)-2-methylbenzenesulfonamide
CID 79896644
5-amino-2-methyl-3-(2-methylsulfonylethylamino)benzenesulfonamide
CID 79896211
5-amino-3-[(1-ethylpyrrolidin-2-yl)methylamino]-2-methylbenzenesulfonamide
CID 79899490
5-amino-3-(2,2-dimethylbutylamino)-2-methylbenzenesulfonamide
CID 103460220
3-(5-amino-2-methyl-3-sulfamoylanilino)-N-methylpropanamide
CID 79896218
5-amino-3-[(3-ethyl-2-hydroxypentyl)amino]-2-methylbenzenesulfonamide
CID 106284357
5-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-methylbenzenesulfonamide
CID 115358015
5-amino-3-hydroxy-2-methylbenzenesulfonamide
CID 79904666
5-amino-2-methyl-3-(3-methylpentan-3-ylamino)benzenesulfonamide
CID 106328139
5-amino-3-(3-methoxypropylamino)-2-methylbenzenesulfonamide
CID 79896730

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(3-hydroxycyclobutyl)methylamino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-3-[(3-hydroxycyclobutyl)methylamino]-2-methylbenzenesulfonamide (CID 79904586) is 5-amino-3-[(3-hydroxycyclobutyl)methylamino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-3-[(3-hydroxycyclobutyl)methylamino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-3-[(3-hydroxycyclobutyl)methylamino]-2-methylbenzenesulfonamide is Cc1c(NCC2CC(O)C2)cc(N)cc1S(N)(=O)=O.
What is the InChIKey of 5-amino-3-[(3-hydroxycyclobutyl)methylamino]-2-methylbenzenesulfonamide?
The InChIKey is CHUVHDYAVPXWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-7-11(15-6-8-2-10(16)3-8)4-9(13)5-12(7)19(14,17)18/h4-5,8,10,15-16H,2-3,6,13H2,1H3,(H2,14,17,18).
What are the key properties of 5-amino-3-[(3-hydroxycyclobutyl)methylamino]-2-methylbenzenesulfonamide?
5-amino-3-[(3-hydroxycyclobutyl)methylamino]-2-methylbenzenesulfonamide has a molecular weight of 285.37 g/mol, XLogP of 0.41, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(3-hydroxycyclobutyl)methylamino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 79904586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).