2-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide

C22H18BrN5O5S — CID 136772603

IUPAC2-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C\c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C22H18BrN5O5S/c1-33-18-6-3-16(4-7-18)27-34(31,32)22-11-17(28(29)30)5-9-21(22)26-25-13-14-12-24-20-8-2-15(23)10-19(14)20/h2-13,24,26-27H,1H3/b25-13-
InChIKeyKHCYSFURJRSHCJ-MXAYSNPKSA-N
MW544.39 g/mol
LogP5.09
Rot. Bonds8

About 2-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide

2-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide (PubChem CID 136772603) has the molecular formula C22H18BrN5O5S and a molecular weight of 544.39 g/mol. Its IUPAC name is 2-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
PubChem CID136772603
Molecular FormulaC22H18BrN5O5S
Molecular Weight544.39 g/mol
Exact Mass543.02
IUPAC Name2-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C\c2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C22H18BrN5O5S/c1-33-18-6-3-16(4-7-18)27-34(31,32)22-11-17(28(29)30)5-9-21(22)26-25-13-14-12-24-20-8-2-15(23)10-19(14)20/h2-13,24,26-27H,1H3/b25-13-
InChIKeyKHCYSFURJRSHCJ-MXAYSNPKSA-N
XLogP5.09
TPSA138.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.39
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2E)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 135615844
2-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3400997
N-(4-methoxyphenyl)-2-[(2E)-2-[(2-methylphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 18283507
N-(4-methoxyphenyl)-2-[2-[(2-methylphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 3492789
2-[2-[(2,5-dimethylphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3394807
2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 135684837
2-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3651261
2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 18224948
N-(4-methoxyphenyl)-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-5-nitrobenzenesulfonamide
CID 42991074
methyl 4-[[[2-[(4-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]benzoate
CID 5222372
N-(4-methoxyphenyl)-5-nitro-2-[(2Z)-2-(pyridin-3-ylmethylidene)hydrazinyl]benzenesulfonamide
CID 6304428
2-[2-[(Z)-[[2-[(4-methoxyphenyl)sulfamoyl]-4-nitrophenyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 6283371

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide (CID 136772603) is 2-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide is COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C\c2c[nH]c3ccc(Br)cc23)cc1.
What is the InChIKey of 2-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide?
The InChIKey is KHCYSFURJRSHCJ-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H18BrN5O5S/c1-33-18-6-3-16(4-7-18)27-34(31,32)22-11-17(28(29)30)5-9-21(22)26-25-13-14-12-24-20-8-2-15(23)10-19(14)20/h2-13,24,26-27H,1H3/b25-13-.
What are the key properties of 2-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide?
2-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide has a molecular weight of 544.39 g/mol, XLogP of 5.09, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(5-bromo-1H-indol-3-yl)methylidene]hydrazinyl]-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 136772603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).