N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2,4,6-trimethylbenzenesulfonamide

C17H16BrN3O3S — CID 135758839

IUPACN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)c(C)c1
InChIInChI=1S/C17H16BrN3O3S/c1-9-6-10(2)16(11(3)7-9)25(23,24)21-20-15-13-8-12(18)4-5-14(13)19-17(15)22/h4-8,19,22H,1-3H3/b21-20+
InChIKeyNXQASGIQNYWPHO-QZQOTICOSA-N
MW422.30 g/mol
LogP5.03
Rot. Bonds3

About N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2,4,6-trimethylbenzenesulfonamide

N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2,4,6-trimethylbenzenesulfonamide (PubChem CID 135758839) has the molecular formula C17H16BrN3O3S and a molecular weight of 422.30 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2,4,6-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2,4,6-trimethylbenzenesulfonamide
PubChem CID135758839
Molecular FormulaC17H16BrN3O3S
Molecular Weight422.30 g/mol
Exact Mass421.01
IUPAC NameN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2,4,6-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)c(C)c1
InChIInChI=1S/C17H16BrN3O3S/c1-9-6-10(2)16(11(3)7-9)25(23,24)21-20-15-13-8-12(18)4-5-14(13)19-17(15)22/h4-8,19,22H,1-3H3/b21-20+
InChIKeyNXQASGIQNYWPHO-QZQOTICOSA-N
XLogP5.03
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.30
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2-hydroxy-1H-indol-3-yl)imino]-2,4-dimethylbenzenesulfonamide
CID 870099
4-bromo-N-[(2-hydroxy-1H-indol-3-yl)imino]benzenesulfonamide
CID 1380360
2-N,4-N-bis[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide
CID 137226370
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-bromo-2-methylphenoxy)acetamide
CID 5090132
N,N'-bis[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]decanediamide
CID 4014458
4-ethoxy-N-[(2-hydroxy-5-methyl-1H-indol-3-yl)imino]benzenesulfonamide
CID 135775393
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-3-hydroxybenzamide
CID 1381490
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]hexanamide
CID 4955559
3-bromo-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 1034759
N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-4-propan-2-ylbenzenesulfonamide
CID 135647686
(5R)-2-[(5-bromo-2-hydroxy-1H-indol-3-yl)diazenyl]-5-methyl-1,3-thiazol-4-one
CID 135924717
4-amino-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]benzamide
CID 1368694

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2,4,6-trimethylbenzenesulfonamide?
The IUPAC name of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2,4,6-trimethylbenzenesulfonamide (CID 135758839) is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2,4,6-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2,4,6-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2,4,6-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)c(C)c1.
What is the InChIKey of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2,4,6-trimethylbenzenesulfonamide?
The InChIKey is NXQASGIQNYWPHO-QZQOTICOSA-N. The full InChI is InChI=1S/C17H16BrN3O3S/c1-9-6-10(2)16(11(3)7-9)25(23,24)21-20-15-13-8-12(18)4-5-14(13)19-17(15)22/h4-8,19,22H,1-3H3/b21-20+.
What are the key properties of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2,4,6-trimethylbenzenesulfonamide?
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2,4,6-trimethylbenzenesulfonamide has a molecular weight of 422.30 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2,4,6-trimethylbenzenesulfonamide is sourced from PubChem (CID 135758839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).