N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide

C19H18N4O5S2 — CID 2402957

IUPACN-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
SMILESCc1ncc(CO)c(C=NNC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c1O
InChIInChI=1S/C19H18N4O5S2/c1-12-18(25)15(13(11-24)9-20-12)10-21-22-19(26)14-5-2-3-6-16(14)23-30(27,28)17-7-4-8-29-17/h2-10,23-25H,11H2,1H3,(H,22,26)
InChIKeyTYZSDXRBJBPRQX-UHFFFAOYSA-N
MW446.51 g/mol
LogP2.21
Rot. Bonds7

About N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide

N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide (PubChem CID 2402957) has the molecular formula C19H18N4O5S2 and a molecular weight of 446.51 g/mol. Its IUPAC name is N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
PubChem CID2402957
Molecular FormulaC19H18N4O5S2
Molecular Weight446.51 g/mol
Exact Mass446.07
IUPAC NameN-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
SMILESCc1ncc(CO)c(C=NNC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c1O
InChIInChI=1S/C19H18N4O5S2/c1-12-18(25)15(13(11-24)9-20-12)10-21-22-19(26)14-5-2-3-6-16(14)23-30(27,28)17-7-4-8-29-17/h2-10,23-25H,11H2,1H3,(H,22,26)
InChIKeyTYZSDXRBJBPRQX-UHFFFAOYSA-N
XLogP2.21
TPSA140.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]thiophene-2-carboxamide
CID 2654637
2-fluoro-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 772263
2-bromo-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 3257549
N-[(Z)-(2-methyl-1H-indol-3-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 136919028
N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6305629
N-[(E)-pyridin-4-ylmethylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6908136
N-[(E)-(1-benzyl-3,5-dimethylpyrazol-4-yl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6893110
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-thiophen-2-ylacetamide
CID 135680362
N-[(Z)-(3-methylphenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 6300716
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-phenoxybenzamide
CID 135804202
N-[(4-methylsulfanylphenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 2594546
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide
CID 2118005

Frequently Asked Questions

What is the IUPAC name of N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?
The IUPAC name of N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide (CID 2402957) is N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide.
What is the SMILES notation for N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?
The canonical SMILES for N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide is Cc1ncc(CO)c(C=NNC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c1O.
What is the InChIKey of N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?
The InChIKey is TYZSDXRBJBPRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O5S2/c1-12-18(25)15(13(11-24)9-20-12)10-21-22-19(26)14-5-2-3-6-16(14)23-30(27,28)17-7-4-8-29-17/h2-10,23-25H,11H2,1H3,(H,22,26).
What are the key properties of N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide?
N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide has a molecular weight of 446.51 g/mol, XLogP of 2.21, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-(thiophen-2-ylsulfonylamino)benzamide is sourced from PubChem (CID 2402957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).