2-amino-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenesulfonamide

C13H21N3O4S — CID 114947722

IUPAC2-amino-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenesulfonamide
SMILESCN(CC1(O)CCOCC1)c1ccc(S(N)(=O)=O)c(N)c1
InChIInChI=1S/C13H21N3O4S/c1-16(9-13(17)4-6-20-7-5-13)10-2-3-12(11(14)8-10)21(15,18)19/h2-3,8,17H,4-7,9,14H2,1H3,(H2,15,18,19)
InChIKeyHDGIRYAFPAFQLH-UHFFFAOYSA-N
MW315.39 g/mol
LogP-0.11
Rot. Bonds4

About 2-amino-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenesulfonamide

2-amino-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenesulfonamide (PubChem CID 114947722) has the molecular formula C13H21N3O4S and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-amino-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenesulfonamide
PubChem CID114947722
Molecular FormulaC13H21N3O4S
Molecular Weight315.39 g/mol
Exact Mass315.13
IUPAC Name2-amino-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenesulfonamide
SMILESCN(CC1(O)CCOCC1)c1ccc(S(N)(=O)=O)c(N)c1
InChIInChI=1S/C13H21N3O4S/c1-16(9-13(17)4-6-20-7-5-13)10-2-3-12(11(14)8-10)21(15,18)19/h2-3,8,17H,4-7,9,14H2,1H3,(H2,15,18,19)
InChIKeyHDGIRYAFPAFQLH-UHFFFAOYSA-N
XLogP-0.11
TPSA118.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 5-0.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(1-aminoethyl)-3-hydroxy-N-methylanilino]methyl]oxan-4-ol
CID 114950022
4-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-methylbenzoic acid
CID 114949896
2-amino-4-(dimethylamino)benzenesulfonamide
CID 79466326
2-amino-4-[methyl(2,2,2-trifluoroethyl)amino]benzenesulfonamide
CID 79466601
4-[[methyl(pyridin-4-yl)amino]methyl]oxan-4-ol
CID 114952312
4-[[4-[(1S)-1-hydroxyethyl]-N-methylanilino]methyl]oxan-4-ol
CID 104985502
4-[[2-amino-N-methyl-4-(trifluoromethyl)anilino]methyl]oxan-4-ol
CID 114947569
2-amino-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenesulfonamide
CID 79467123
4-[[methyl-(6-nitro-3-pyridinyl)amino]methyl]oxan-4-ol
CID 114952266
2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,6-dimethylbenzenesulfonamide
CID 114947189
2-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-N,4-dimethylbenzenesulfonamide
CID 114951833
4-[(3-amino-N,2-dimethylanilino)methyl]oxan-4-ol
CID 114947739

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenesulfonamide?
The IUPAC name of 2-amino-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenesulfonamide (CID 114947722) is 2-amino-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenesulfonamide.
What is the SMILES notation for 2-amino-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenesulfonamide?
The canonical SMILES for 2-amino-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenesulfonamide is CN(CC1(O)CCOCC1)c1ccc(S(N)(=O)=O)c(N)c1.
What is the InChIKey of 2-amino-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenesulfonamide?
The InChIKey is HDGIRYAFPAFQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-16(9-13(17)4-6-20-7-5-13)10-2-3-12(11(14)8-10)21(15,18)19/h2-3,8,17H,4-7,9,14H2,1H3,(H2,15,18,19).
What are the key properties of 2-amino-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenesulfonamide?
2-amino-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenesulfonamide has a molecular weight of 315.39 g/mol, XLogP of -0.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(4-hydroxyoxan-4-yl)methyl-methylamino]benzenesulfonamide is sourced from PubChem (CID 114947722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).