3-amino-4-hydroxy-N-[[3-(hydroxymethyl)phenyl]methyl]benzenesulfonamide

C14H16N2O4S — CID 107212446

IUPAC3-amino-4-hydroxy-N-[[3-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCc2cccc(CO)c2)ccc1O
InChIInChI=1S/C14H16N2O4S/c15-13-7-12(4-5-14(13)18)21(19,20)16-8-10-2-1-3-11(6-10)9-17/h1-7,16-18H,8-9,15H2
InChIKeyDIGSNYUIMFPAKH-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.95
Rot. Bonds5

About 3-amino-4-hydroxy-N-[[3-(hydroxymethyl)phenyl]methyl]benzenesulfonamide

3-amino-4-hydroxy-N-[[3-(hydroxymethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 107212446) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 3-amino-4-hydroxy-N-[[3-(hydroxymethyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-hydroxy-N-[[3-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
PubChem CID107212446
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name3-amino-4-hydroxy-N-[[3-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
SMILESNc1cc(S(=O)(=O)NCc2cccc(CO)c2)ccc1O
InChIInChI=1S/C14H16N2O4S/c15-13-7-12(4-5-14(13)18)21(19,20)16-8-10-2-1-3-11(6-10)9-17/h1-7,16-18H,8-9,15H2
InChIKeyDIGSNYUIMFPAKH-UHFFFAOYSA-N
XLogP0.95
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(hydroxymethyl)phenyl]methyl]-3,4-dimethylbenzenesulfonamide
CID 63311640
3-amino-4-hydroxy-N-(2-hydroxyethyl)benzenesulfonamide
CID 43345879
3,5-dichloro-N-[[3-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 63311681
4-cyano-N-[[3-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 63311549
3-amino-4-[[3-(hydroxymethyl)phenyl]methylamino]benzenesulfonamide
CID 107231809
3-amino-N-ethyl-4-hydroxybenzenesulfonamide;hydrochloride
CID 53432788
3-amino-4-hydroxy-N-(4-hydroxybutyl)benzenesulfonamide
CID 106840203
2,6-dichloro-N-[[3-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 63312066
4-amino-N-[[3-(hydroxymethyl)phenyl]methyl]thiophene-2-sulfonamide
CID 107212436
3,4-dichloro-N-[(3-hydroxyphenyl)methyl]benzenesulfonamide
CID 61018710
3-amino-4-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]benzenesulfonamide
CID 61237820
3-amino-4-chloro-N-[(3-fluorophenyl)methyl]benzenesulfonamide
CID 28970051

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-hydroxy-N-[[3-(hydroxymethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 3-amino-4-hydroxy-N-[[3-(hydroxymethyl)phenyl]methyl]benzenesulfonamide (CID 107212446) is 3-amino-4-hydroxy-N-[[3-(hydroxymethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-hydroxy-N-[[3-(hydroxymethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4-hydroxy-N-[[3-(hydroxymethyl)phenyl]methyl]benzenesulfonamide is Nc1cc(S(=O)(=O)NCc2cccc(CO)c2)ccc1O.
What is the InChIKey of 3-amino-4-hydroxy-N-[[3-(hydroxymethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is DIGSNYUIMFPAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c15-13-7-12(4-5-14(13)18)21(19,20)16-8-10-2-1-3-11(6-10)9-17/h1-7,16-18H,8-9,15H2.
What are the key properties of 3-amino-4-hydroxy-N-[[3-(hydroxymethyl)phenyl]methyl]benzenesulfonamide?
3-amino-4-hydroxy-N-[[3-(hydroxymethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 308.36 g/mol, XLogP of 0.95, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-hydroxy-N-[[3-(hydroxymethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 107212446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).