4-[[2-hydroxy-6-(hydroxymethyl)-1H-indol-3-yl]methylideneamino]benzenesulfonamide;molecular hydrogen

C16H17N3O4S — CID 161042911

IUPAC4-[[2-hydroxy-6-(hydroxymethyl)-1H-indol-3-yl]methylideneamino]benzenesulfonamide;molecular hydrogen
SMILESNS(=O)(=O)c1ccc(/N=C/c2c(O)[nH]c3cc(CO)ccc23)cc1.[H][H]
InChIInChI=1S/C16H15N3O4S.H2/c17-24(22,23)12-4-2-11(3-5-12)18-8-14-13-6-1-10(9-20)7-15(13)19-16(14)21;/h1-8,19-21H,9H2,(H2,17,22,23);1H/b18-8+;
InChIKeyBGMBYVQQVIHZMR-JUIXXEQESA-N
MW347.40 g/mol
LogP2.01
Rot. Bonds4

About 4-[[2-hydroxy-6-(hydroxymethyl)-1H-indol-3-yl]methylideneamino]benzenesulfonamide;molecular hydrogen

4-[[2-hydroxy-6-(hydroxymethyl)-1H-indol-3-yl]methylideneamino]benzenesulfonamide;molecular hydrogen (PubChem CID 161042911) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 4-[[2-hydroxy-6-(hydroxymethyl)-1H-indol-3-yl]methylideneamino]benzenesulfonamide;molecular hydrogen.

Molecular Properties

Compound Name4-[[2-hydroxy-6-(hydroxymethyl)-1H-indol-3-yl]methylideneamino]benzenesulfonamide;molecular hydrogen
PubChem CID161042911
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name4-[[2-hydroxy-6-(hydroxymethyl)-1H-indol-3-yl]methylideneamino]benzenesulfonamide;molecular hydrogen
SMILESNS(=O)(=O)c1ccc(/N=C/c2c(O)[nH]c3cc(CO)ccc23)cc1.[H][H]
InChIInChI=1S/C16H15N3O4S.H2/c17-24(22,23)12-4-2-11(3-5-12)18-8-14-13-6-1-10(9-20)7-15(13)19-16(14)21;/h1-8,19-21H,9H2,(H2,17,22,23);1H/b18-8+;
InChIKeyBGMBYVQQVIHZMR-JUIXXEQESA-N
XLogP2.01
TPSA128.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[[2-hydroxy-6-(hydroxymethyl)-1H-indol-3-yl]methylideneamino]benzenesulfonamide
CID 135421143
5-chloro-3-[[4-(hydroxymethyl)phenyl]iminomethyl]-1H-indol-2-ol
CID 135482145
4-[(2-hydroxy-5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylideneamino]benzenesulfonamide
CID 135423055
6-bromo-3-[[4-(pyridin-4-ylmethyl)phenyl]iminomethyl]-1H-indol-2-ol
CID 135484624
3-[(4-hydroxyphenyl)iminomethyl]-1H-indol-2-ol
CID 135433426
4-[(2-hydroxy-6-methoxycarbonyl-1H-indol-3-yl)methylideneamino]benzoic acid
CID 135837755
4-[(6-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]benzenesulfonamide
CID 135434992
3-[[4-(dipropylamino)phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol
CID 135605075
6-fluoro-3-[[4-(4-piperidin-1-ylbutyl)phenyl]iminomethyl]-1H-indol-2-ol
CID 135605125
methyl 2-hydroxy-3-[[4-(methylamino)phenyl]iminomethyl]-1H-indole-6-carboxylate
CID 138462659
3-[(3-chloro-4-fluorophenyl)iminomethyl]-6-methyl-1H-indol-2-ol
CID 137006158
3-[[4-[2-[di(propan-2-yl)amino]ethylamino]phenyl]iminomethyl]-6-fluoro-1H-indol-2-ol
CID 135605516

Frequently Asked Questions

What is the IUPAC name of 4-[[2-hydroxy-6-(hydroxymethyl)-1H-indol-3-yl]methylideneamino]benzenesulfonamide;molecular hydrogen?
The IUPAC name of 4-[[2-hydroxy-6-(hydroxymethyl)-1H-indol-3-yl]methylideneamino]benzenesulfonamide;molecular hydrogen (CID 161042911) is 4-[[2-hydroxy-6-(hydroxymethyl)-1H-indol-3-yl]methylideneamino]benzenesulfonamide;molecular hydrogen.
What is the SMILES notation for 4-[[2-hydroxy-6-(hydroxymethyl)-1H-indol-3-yl]methylideneamino]benzenesulfonamide;molecular hydrogen?
The canonical SMILES for 4-[[2-hydroxy-6-(hydroxymethyl)-1H-indol-3-yl]methylideneamino]benzenesulfonamide;molecular hydrogen is NS(=O)(=O)c1ccc(/N=C/c2c(O)[nH]c3cc(CO)ccc23)cc1.[H][H].
What is the InChIKey of 4-[[2-hydroxy-6-(hydroxymethyl)-1H-indol-3-yl]methylideneamino]benzenesulfonamide;molecular hydrogen?
The InChIKey is BGMBYVQQVIHZMR-JUIXXEQESA-N. The full InChI is InChI=1S/C16H15N3O4S.H2/c17-24(22,23)12-4-2-11(3-5-12)18-8-14-13-6-1-10(9-20)7-15(13)19-16(14)21;/h1-8,19-21H,9H2,(H2,17,22,23);1H/b18-8+;.
What are the key properties of 4-[[2-hydroxy-6-(hydroxymethyl)-1H-indol-3-yl]methylideneamino]benzenesulfonamide;molecular hydrogen?
4-[[2-hydroxy-6-(hydroxymethyl)-1H-indol-3-yl]methylideneamino]benzenesulfonamide;molecular hydrogen has a molecular weight of 347.40 g/mol, XLogP of 2.01, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-hydroxy-6-(hydroxymethyl)-1H-indol-3-yl]methylideneamino]benzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 161042911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).