N-(aminomethyl)-4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzenesulfonamide

C14H13Br2N3O3S — CID 142691931

IUPACN-(aminomethyl)-4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzenesulfonamide
SMILESNCNS(=O)(=O)c1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1
InChIInChI=1S/C14H13Br2N3O3S/c15-10-5-9(14(20)13(16)6-10)7-18-11-1-3-12(4-2-11)23(21,22)19-8-17/h1-7,19-20H,8,17H2/b18-7+
InChIKeyVRINOUGGBRZPCO-CNHKJKLMSA-N
MW463.15 g/mol
LogP2.86
Rot. Bonds5

About N-(aminomethyl)-4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzenesulfonamide

N-(aminomethyl)-4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzenesulfonamide (PubChem CID 142691931) has the molecular formula C14H13Br2N3O3S and a molecular weight of 463.15 g/mol. Its IUPAC name is N-(aminomethyl)-4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound NameN-(aminomethyl)-4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzenesulfonamide
PubChem CID142691931
Molecular FormulaC14H13Br2N3O3S
Molecular Weight463.15 g/mol
Exact Mass460.90
IUPAC NameN-(aminomethyl)-4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzenesulfonamide
SMILESNCNS(=O)(=O)c1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1
InChIInChI=1S/C14H13Br2N3O3S/c15-10-5-9(14(20)13(16)6-10)7-18-11-1-3-12(4-2-11)23(21,22)19-8-17/h1-7,19-20H,8,17H2/b18-7+
InChIKeyVRINOUGGBRZPCO-CNHKJKLMSA-N
XLogP2.86
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.15
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-6-[[4-[4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]phenyl]sulfonylphenyl]iminomethyl]phenol
CID 4655751
2-[4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]phenyl]sulfonylguanidine
CID 4572847
2,4-dibromo-6-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]phenol
CID 135778678
ethyl 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoate
CID 1286584
2,4-dibromo-6-[[4-[2-[4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]phenyl]propan-2-yl]phenyl]iminomethyl]phenol
CID 4996119
2,4-dibromo-6-[(3-bromophenyl)iminomethyl]phenol
CID 1286585
4-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzenesulfonic acid
CID 4779411
4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]ethyl]benzenesulfonamide
CID 136934908
2,4-dibromo-6-[(3-nitrophenyl)iminomethyl]phenol
CID 1286595
[2,4-dibromo-6-[(4-methylphenyl)iminomethyl]phenyl] 4-methylbenzenesulfonate
CID 126218382
2,4-dibromo-6-[(E)-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenol
CID 135459439
4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-N-(5-ethoxy-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 4567412

Frequently Asked Questions

What is the IUPAC name of N-(aminomethyl)-4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of N-(aminomethyl)-4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzenesulfonamide (CID 142691931) is N-(aminomethyl)-4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for N-(aminomethyl)-4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for N-(aminomethyl)-4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzenesulfonamide is NCNS(=O)(=O)c1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1.
What is the InChIKey of N-(aminomethyl)-4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzenesulfonamide?
The InChIKey is VRINOUGGBRZPCO-CNHKJKLMSA-N. The full InChI is InChI=1S/C14H13Br2N3O3S/c15-10-5-9(14(20)13(16)6-10)7-18-11-1-3-12(4-2-11)23(21,22)19-8-17/h1-7,19-20H,8,17H2/b18-7+.
What are the key properties of N-(aminomethyl)-4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzenesulfonamide?
N-(aminomethyl)-4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzenesulfonamide has a molecular weight of 463.15 g/mol, XLogP of 2.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(aminomethyl)-4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 142691931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).