N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide

C19H16BrN3O5S2 — CID 2355874

IUPACN-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
SMILESCOc1cc(C=NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc(Br)c1O
InChIInChI=1S/C19H16BrN3O5S2/c1-28-16-10-12(9-15(20)18(16)24)11-21-22-19(25)13-4-6-14(7-5-13)23-30(26,27)17-3-2-8-29-17/h2-11,23-24H,1H3,(H,22,25)
InChIKeyQQPZTSSLQBOCHT-UHFFFAOYSA-N
MW510.39 g/mol
LogP3.79
Rot. Bonds7

About N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide

N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide (PubChem CID 2355874) has the molecular formula C19H16BrN3O5S2 and a molecular weight of 510.39 g/mol. Its IUPAC name is N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
PubChem CID2355874
Molecular FormulaC19H16BrN3O5S2
Molecular Weight510.39 g/mol
Exact Mass508.97
IUPAC NameN-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
SMILESCOc1cc(C=NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc(Br)c1O
InChIInChI=1S/C19H16BrN3O5S2/c1-28-16-10-12(9-15(20)18(16)24)11-21-22-19(25)13-4-6-14(7-5-13)23-30(26,27)17-3-2-8-29-17/h2-11,23-24H,1H3,(H,22,25)
InChIKeyQQPZTSSLQBOCHT-UHFFFAOYSA-N
XLogP3.79
TPSA117.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.39
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 135604377
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 136919937
N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 135745545
N-[(4-tert-butylphenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 2382657
N-[(E)-(4-chlorophenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 18206532
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 137122703
N-[4-[[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamoyl]phenyl]-2-chlorobenzamide
CID 135929951
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]thiophene-2-sulfonamide
CID 136873643
3-acetamido-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 4309293
N-[(E)-[4-(diethylamino)phenyl]methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 6904011
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-3-fluorobenzamide
CID 135504491
N-[(4-nitrophenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 2370561

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide?
The IUPAC name of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide (CID 2355874) is N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide.
What is the SMILES notation for N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide?
The canonical SMILES for N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide is COc1cc(C=NNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc(Br)c1O.
What is the InChIKey of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide?
The InChIKey is QQPZTSSLQBOCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN3O5S2/c1-28-16-10-12(9-15(20)18(16)24)11-21-22-19(25)13-4-6-14(7-5-13)23-30(26,27)17-3-2-8-29-17/h2-11,23-24H,1H3,(H,22,25).
What are the key properties of N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide?
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide has a molecular weight of 510.39 g/mol, XLogP of 3.79, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide is sourced from PubChem (CID 2355874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).