3-amino-4-[[3-(hydroxymethyl)phenyl]methylamino]benzenesulfonamide

C14H17N3O3S — CID 107231809

IUPAC3-amino-4-[[3-(hydroxymethyl)phenyl]methylamino]benzenesulfonamide
SMILESNc1cc(S(N)(=O)=O)ccc1NCc1cccc(CO)c1
InChIInChI=1S/C14H17N3O3S/c15-13-7-12(21(16,19)20)4-5-14(13)17-8-10-2-1-3-11(6-10)9-18/h1-7,17-18H,8-9,15H2,(H2,16,19,20)
InChIKeyWNZFZUZNJOVQLS-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.02
Rot. Bonds5

About 3-amino-4-[[3-(hydroxymethyl)phenyl]methylamino]benzenesulfonamide

3-amino-4-[[3-(hydroxymethyl)phenyl]methylamino]benzenesulfonamide (PubChem CID 107231809) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-amino-4-[[3-(hydroxymethyl)phenyl]methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-[[3-(hydroxymethyl)phenyl]methylamino]benzenesulfonamide
PubChem CID107231809
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name3-amino-4-[[3-(hydroxymethyl)phenyl]methylamino]benzenesulfonamide
SMILESNc1cc(S(N)(=O)=O)ccc1NCc1cccc(CO)c1
InChIInChI=1S/C14H17N3O3S/c15-13-7-12(21(16,19)20)4-5-14(13)17-8-10-2-1-3-11(6-10)9-18/h1-7,17-18H,8-9,15H2,(H2,16,19,20)
InChIKeyWNZFZUZNJOVQLS-UHFFFAOYSA-N
XLogP1.02
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.02
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

3-amino-4-[(3-methylphenyl)methylamino]benzenesulfonamide
CID 60904104
3-amino-4-[(3-chlorophenyl)methylamino]benzenesulfonamide
CID 62538734
3-amino-4-[(3-cyanophenyl)methylamino]benzenesulfonamide
CID 62312013
3-(hydroxymethyl)benzenesulfonamide
CID 23133799
3-amino-4-[(3-chloro-4-fluorophenyl)methylamino]benzenesulfonamide
CID 62537254
3-amino-4-hydroxy-N-[[3-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 107212446
3-amino-4-(3-phenylpropylamino)benzenesulfonamide
CID 60906277
3-(2-amino-4-sulfamoylanilino)-2-hydroxypropanamide
CID 106166600
3-amino-4-[(2-ethyl-2-hydroxybutyl)amino]benzenesulfonamide
CID 65102697
3-amino-4-(1H-pyrazol-5-ylmethylamino)benzenesulfonamide
CID 61285265
4-[3-(hydroxymethyl)phenyl]benzenesulfonamide
CID 57313215
[3-[(2-amino-3-chloroanilino)methyl]phenyl]methanol
CID 107231829

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[[3-(hydroxymethyl)phenyl]methylamino]benzenesulfonamide?
The IUPAC name of 3-amino-4-[[3-(hydroxymethyl)phenyl]methylamino]benzenesulfonamide (CID 107231809) is 3-amino-4-[[3-(hydroxymethyl)phenyl]methylamino]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-[[3-(hydroxymethyl)phenyl]methylamino]benzenesulfonamide?
The canonical SMILES for 3-amino-4-[[3-(hydroxymethyl)phenyl]methylamino]benzenesulfonamide is Nc1cc(S(N)(=O)=O)ccc1NCc1cccc(CO)c1.
What is the InChIKey of 3-amino-4-[[3-(hydroxymethyl)phenyl]methylamino]benzenesulfonamide?
The InChIKey is WNZFZUZNJOVQLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c15-13-7-12(21(16,19)20)4-5-14(13)17-8-10-2-1-3-11(6-10)9-18/h1-7,17-18H,8-9,15H2,(H2,16,19,20).
What are the key properties of 3-amino-4-[[3-(hydroxymethyl)phenyl]methylamino]benzenesulfonamide?
3-amino-4-[[3-(hydroxymethyl)phenyl]methylamino]benzenesulfonamide has a molecular weight of 307.38 g/mol, XLogP of 1.02, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[[3-(hydroxymethyl)phenyl]methylamino]benzenesulfonamide is sourced from PubChem (CID 107231809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).