2-[4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]sulfonylguanidine

C14H12BrN5O5S — CID 4017467

IUPAC2-[4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]sulfonylguanidine
SMILESNC(N)=NS(=O)(=O)c1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C14H12BrN5O5S/c15-9-5-8(13(21)12(6-9)20(22)23)7-18-10-1-3-11(4-2-10)26(24,25)19-14(16)17/h1-7,21H,(H4,16,17,19)/b18-7+
InChIKeyHRCIFLBEARMSRH-CNHKJKLMSA-N
MW442.25 g/mol
LogP1.78
Rot. Bonds5

About 2-[4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]sulfonylguanidine

2-[4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]sulfonylguanidine (PubChem CID 4017467) has the molecular formula C14H12BrN5O5S and a molecular weight of 442.25 g/mol. Its IUPAC name is 2-[4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]sulfonylguanidine.

Molecular Properties

Compound Name2-[4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]sulfonylguanidine
PubChem CID4017467
Molecular FormulaC14H12BrN5O5S
Molecular Weight442.25 g/mol
Exact Mass440.97
IUPAC Name2-[4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]sulfonylguanidine
SMILESNC(N)=NS(=O)(=O)c1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C14H12BrN5O5S/c15-9-5-8(13(21)12(6-9)20(22)23)7-18-10-1-3-11(4-2-10)26(24,25)19-14(16)17/h1-7,21H,(H4,16,17,19)/b18-7+
InChIKeyHRCIFLBEARMSRH-CNHKJKLMSA-N
XLogP1.78
TPSA174.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.25
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

4-[(5-Bromo-2-hydroxybenzylidene)amino]benzenesulfonamide
CID 1286568
2-allyl-3-[[(E)-(3-bromo-6-keto-5-nitro-cyclohexa-2,4-dien-1-ylidene)methyl]amino]isothiourea
CID 135635749
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-4-nitrobenzenesulfonamide
CID 137100872
4-Bromo-2-{[(4-bromophenyl)imino]methyl}-6-nitrophenol
CID 1042079
4-Bromo-2-nitro-6-[({4-nitrophenyl}imino)methyl]phenol
CID 3908041
6-[(1E)-2-(4-iodophenyl)-2-azavinyl]-4-bromo-2-nitrophenol
CID 3955529
({4-[(1E)-2-(3,5-dibromo-2-hydroxyphenyl)-1-azavinyl]phenyl}sulfonyl)aminocarb oxamidine
CID 4572847
4-Bromo-2-[(E)-[(5-ethyl-2-hydroxyphenyl)imino]methyl]-6-nitrophenol
CID 3746311
({4-[(1E)-2-(5-bromo-2-hydroxyphenyl)-1-azavinyl]phenyl}sulfonyl)aminocarboxam idine
CID 3253084
6-[(1E)-2-(4-hydroxyphenyl)-2-azavinyl]-4-bromo-2-nitrophenol
CID 3275293
6-{(1E)-2-[3-(trifluoromethyl)phenyl]-2-azavinyl}-4-bromo-2-nitrophenol
CID 3506097
6-[(1E)-2-(4-fluorophenyl)-2-azavinyl]-4-bromo-2-nitrophenol
CID 4130930

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]sulfonylguanidine?
The IUPAC name of 2-[4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]sulfonylguanidine (CID 4017467) is 2-[4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]sulfonylguanidine.
What is the SMILES notation for 2-[4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]sulfonylguanidine?
The canonical SMILES for 2-[4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]sulfonylguanidine is NC(N)=NS(=O)(=O)c1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc1.
What is the InChIKey of 2-[4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]sulfonylguanidine?
The InChIKey is HRCIFLBEARMSRH-CNHKJKLMSA-N. The full InChI is InChI=1S/C14H12BrN5O5S/c15-9-5-8(13(21)12(6-9)20(22)23)7-18-10-1-3-11(4-2-10)26(24,25)19-14(16)17/h1-7,21H,(H4,16,17,19)/b18-7+.
What are the key properties of 2-[4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]sulfonylguanidine?
2-[4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]sulfonylguanidine has a molecular weight of 442.25 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]phenyl]sulfonylguanidine is sourced from PubChem (CID 4017467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).