[4-[(4-hydroxyanilino)methyl]phenyl] sulfamate

C13H14N2O4S — CID 23508527

IUPAC[4-[(4-hydroxyanilino)methyl]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(CNc2ccc(O)cc2)cc1
InChIInChI=1S/C13H14N2O4S/c14-20(17,18)19-13-7-1-10(2-8-13)9-15-11-3-5-12(16)6-4-11/h1-8,15-16H,9H2,(H2,14,17,18)
InChIKeyLZMVOWJCRGAUMD-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.59
Rot. Bonds5

About [4-[(4-hydroxyanilino)methyl]phenyl] sulfamate

[4-[(4-hydroxyanilino)methyl]phenyl] sulfamate (PubChem CID 23508527) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is [4-[(4-hydroxyanilino)methyl]phenyl] sulfamate.

Molecular Properties

Compound Name[4-[(4-hydroxyanilino)methyl]phenyl] sulfamate
PubChem CID23508527
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name[4-[(4-hydroxyanilino)methyl]phenyl] sulfamate
SMILESNS(=O)(=O)Oc1ccc(CNc2ccc(O)cc2)cc1
InChIInChI=1S/C13H14N2O4S/c14-20(17,18)19-13-7-1-10(2-8-13)9-15-11-3-5-12(16)6-4-11/h1-8,15-16H,9H2,(H2,14,17,18)
InChIKeyLZMVOWJCRGAUMD-UHFFFAOYSA-N
XLogP1.59
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OH_alk_A(8)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-[(4-ethoxyanilino)methyl]phenol
CID 3271066
2-amino-4-[(4-hydroxyanilino)methyl]phenol
CID 105487893
4-(benzylamino)phenol;hydrochloride
CID 16738613
N-[4-[(4-hydroxyphenyl)methylamino]phenyl]-2-methoxyacetamide
CID 43717389
4-[(4-hydroxyanilino)methyl]benzonitrile
CID 43742708
propan-2-yl 4-[(4-hydroxyphenyl)methylamino]benzoate
CID 43684030
[4-[(4-bromophenyl)methylamino]phenyl]methanesulfonamide
CID 43745169
4-[(naphthalen-2-ylamino)methyl]phenol
CID 13418576
4-[(4-amino-3-methylanilino)methyl]phenol
CID 23437192
4-[(4-ethylphenyl)methylamino]benzenesulfonamide
CID 834409
4-[(4-sulfamoylphenyl)methylamino]benzenecarbothioamide
CID 29295496
N-[(4-methoxyphenyl)methyl]-4-[(1S)-1-methylsulfonylethyl]aniline
CID 170160231

Frequently Asked Questions

What is the IUPAC name of [4-[(4-hydroxyanilino)methyl]phenyl] sulfamate?
The IUPAC name of [4-[(4-hydroxyanilino)methyl]phenyl] sulfamate (CID 23508527) is [4-[(4-hydroxyanilino)methyl]phenyl] sulfamate.
What is the SMILES notation for [4-[(4-hydroxyanilino)methyl]phenyl] sulfamate?
The canonical SMILES for [4-[(4-hydroxyanilino)methyl]phenyl] sulfamate is NS(=O)(=O)Oc1ccc(CNc2ccc(O)cc2)cc1.
What is the InChIKey of [4-[(4-hydroxyanilino)methyl]phenyl] sulfamate?
The InChIKey is LZMVOWJCRGAUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c14-20(17,18)19-13-7-1-10(2-8-13)9-15-11-3-5-12(16)6-4-11/h1-8,15-16H,9H2,(H2,14,17,18).
What are the key properties of [4-[(4-hydroxyanilino)methyl]phenyl] sulfamate?
[4-[(4-hydroxyanilino)methyl]phenyl] sulfamate has a molecular weight of 294.33 g/mol, XLogP of 1.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-hydroxyanilino)methyl]phenyl] sulfamate is sourced from PubChem (CID 23508527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).