N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide

C18H16BrClN4O5S — CID 137107683

IUPACN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12)S(C)(=O)=O
InChIInChI=1S/C18H16BrClN4O5S/c1-29-15-6-4-11(20)8-14(15)24(30(2,27)28)9-16(25)22-23-17-12-7-10(19)3-5-13(12)21-18(17)26/h3-8,21,26H,9H2,1-2H3/b23-22+
InChIKeyXZGXJALVXPPUFN-GHVJWSGMSA-N
MW515.77 g/mol
LogP4.37
Rot. Bonds6

About N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide

N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide (PubChem CID 137107683) has the molecular formula C18H16BrClN4O5S and a molecular weight of 515.77 g/mol. Its IUPAC name is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide
PubChem CID137107683
Molecular FormulaC18H16BrClN4O5S
Molecular Weight515.77 g/mol
Exact Mass513.97
IUPAC NameN-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12)S(C)(=O)=O
InChIInChI=1S/C18H16BrClN4O5S/c1-29-15-6-4-11(20)8-14(15)24(30(2,27)28)9-16(25)22-23-17-12-7-10(19)3-5-13(12)21-18(17)26/h3-8,21,26H,9H2,1-2H3/b23-22+
InChIKeyXZGXJALVXPPUFN-GHVJWSGMSA-N
XLogP4.37
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.77
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)acetamide
CID 137059969
N-[(2-hydroxy-1H-indol-3-yl)imino]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
CID 137107408
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-bromo-2-methylphenoxy)acetamide
CID 5090132
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 137083434
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-methylacetamide
CID 904036
N-[(2-hydroxy-1H-indol-3-yl)imino]-2-(2-methoxy-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 1280174
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]hexanamide
CID 4955559
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(2,3,4-trimethoxyphenyl)methyl]acetamide
CID 30222080
2-[N-(benzenesulfonyl)-3-chloroanilino]-N-[(5-ethyl-2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 4319375
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]benzamide
CID 137107402
N-[(5-chloro-2-hydroxy-1H-indol-3-yl)imino]-2-(2,5-dimethylphenoxy)acetamide
CID 135983081
(2R)-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(4-chlorophenyl)sulfanylpropanamide
CID 137172332

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide (CID 137107683) is N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide is COc1ccc(Cl)cc1N(CC(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12)S(C)(=O)=O.
What is the InChIKey of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide?
The InChIKey is XZGXJALVXPPUFN-GHVJWSGMSA-N. The full InChI is InChI=1S/C18H16BrClN4O5S/c1-29-15-6-4-11(20)8-14(15)24(30(2,27)28)9-16(25)22-23-17-12-7-10(19)3-5-13(12)21-18(17)26/h3-8,21,26H,9H2,1-2H3/b23-22+.
What are the key properties of N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide?
N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide has a molecular weight of 515.77 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 137107683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).