3-amino-5-[(3-hydroxyoxolan-3-yl)methylamino]benzenesulfonamide

C11H17N3O4S — CID 106099461

IUPAC3-amino-5-[(3-hydroxyoxolan-3-yl)methylamino]benzenesulfonamide
SMILESNc1cc(NCC2(O)CCOC2)cc(S(N)(=O)=O)c1
InChIInChI=1S/C11H17N3O4S/c12-8-3-9(5-10(4-8)19(13,16)17)14-6-11(15)1-2-18-7-11/h3-5,14-15H,1-2,6-7,12H2,(H2,13,16,17)
InChIKeyWFWQRKOIPLHYCS-UHFFFAOYSA-N
MW287.34 g/mol
LogP-0.52
Rot. Bonds4

About 3-amino-5-[(3-hydroxyoxolan-3-yl)methylamino]benzenesulfonamide

3-amino-5-[(3-hydroxyoxolan-3-yl)methylamino]benzenesulfonamide (PubChem CID 106099461) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-amino-5-[(3-hydroxyoxolan-3-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-[(3-hydroxyoxolan-3-yl)methylamino]benzenesulfonamide
PubChem CID106099461
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name3-amino-5-[(3-hydroxyoxolan-3-yl)methylamino]benzenesulfonamide
SMILESNc1cc(NCC2(O)CCOC2)cc(S(N)(=O)=O)c1
InChIInChI=1S/C11H17N3O4S/c12-8-3-9(5-10(4-8)19(13,16)17)14-6-11(15)1-2-18-7-11/h3-5,14-15H,1-2,6-7,12H2,(H2,13,16,17)
InChIKeyWFWQRKOIPLHYCS-UHFFFAOYSA-N
XLogP-0.52
TPSA127.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzenesulfonamide
CID 113313131
2-[(3-hydroxyoxolan-3-yl)methylamino]benzenesulfonamide
CID 106102216
4-amino-2,6-difluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 106099213
3-amino-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 104868491
4-amino-2-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 106099294
3-[[(5-amino-3-bromo-2-pyridinyl)amino]methyl]oxolan-3-ol
CID 106099466
3-[(2-amino-4-nitroanilino)methyl]oxolan-3-ol
CID 106099393
3-[(3-nitroanilino)methyl]oxolan-3-ol
CID 113337719
3-[[(5-amino-3-chloro-2-pyridinyl)amino]methyl]oxolan-3-ol
CID 106099483
3,5-dichloro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848049
3-[(2-methylsulfonylanilino)methyl]oxolan-3-ol
CID 113337725
3-amino-5-chloro-N-[(3-hydroxyoxolan-3-yl)methyl]benzamide
CID 106099030

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(3-hydroxyoxolan-3-yl)methylamino]benzenesulfonamide?
The IUPAC name of 3-amino-5-[(3-hydroxyoxolan-3-yl)methylamino]benzenesulfonamide (CID 106099461) is 3-amino-5-[(3-hydroxyoxolan-3-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for 3-amino-5-[(3-hydroxyoxolan-3-yl)methylamino]benzenesulfonamide?
The canonical SMILES for 3-amino-5-[(3-hydroxyoxolan-3-yl)methylamino]benzenesulfonamide is Nc1cc(NCC2(O)CCOC2)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-amino-5-[(3-hydroxyoxolan-3-yl)methylamino]benzenesulfonamide?
The InChIKey is WFWQRKOIPLHYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c12-8-3-9(5-10(4-8)19(13,16)17)14-6-11(15)1-2-18-7-11/h3-5,14-15H,1-2,6-7,12H2,(H2,13,16,17).
What are the key properties of 3-amino-5-[(3-hydroxyoxolan-3-yl)methylamino]benzenesulfonamide?
3-amino-5-[(3-hydroxyoxolan-3-yl)methylamino]benzenesulfonamide has a molecular weight of 287.34 g/mol, XLogP of -0.52, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(3-hydroxyoxolan-3-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 106099461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).