2-[(4-tert-butylbenzoyl)amino]-N-(1H-indazol-6-yl)-4-[methoxy(sulfanyloxy)amino]benzamide

C26H27N5O4S — CID 18345259

IUPAC2-[(4-tert-butylbenzoyl)amino]-N-(1H-indazol-6-yl)-4-[methoxy(sulfanyloxy)amino]benzamide
SMILESCON(OS)c1ccc(C(=O)Nc2ccc3cn[nH]c3c2)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C26H27N5O4S/c1-26(2,3)18-8-5-16(6-9-18)24(32)29-23-14-20(31(34-4)35-36)11-12-21(23)25(33)28-19-10-7-17-15-27-30-22(17)13-19/h5-15,36H,1-4H3,(H,27,30)(H,28,33)(H,29,32)
InChIKeyVGRZXFKQFQSKLU-UHFFFAOYSA-N
MW505.60 g/mol
LogP5.51
Rot. Bonds7

About 2-[(4-tert-butylbenzoyl)amino]-N-(1H-indazol-6-yl)-4-[methoxy(sulfanyloxy)amino]benzamide

2-[(4-tert-butylbenzoyl)amino]-N-(1H-indazol-6-yl)-4-[methoxy(sulfanyloxy)amino]benzamide (PubChem CID 18345259) has the molecular formula C26H27N5O4S and a molecular weight of 505.60 g/mol. Its IUPAC name is 2-[(4-tert-butylbenzoyl)amino]-N-(1H-indazol-6-yl)-4-[methoxy(sulfanyloxy)amino]benzamide.

Molecular Properties

Compound Name2-[(4-tert-butylbenzoyl)amino]-N-(1H-indazol-6-yl)-4-[methoxy(sulfanyloxy)amino]benzamide
PubChem CID18345259
Molecular FormulaC26H27N5O4S
Molecular Weight505.60 g/mol
Exact Mass505.18
IUPAC Name2-[(4-tert-butylbenzoyl)amino]-N-(1H-indazol-6-yl)-4-[methoxy(sulfanyloxy)amino]benzamide
SMILESCON(OS)c1ccc(C(=O)Nc2ccc3cn[nH]c3c2)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C26H27N5O4S/c1-26(2,3)18-8-5-16(6-9-18)24(32)29-23-14-20(31(34-4)35-36)11-12-21(23)25(33)28-19-10-7-17-15-27-30-22(17)13-19/h5-15,36H,1-4H3,(H,27,30)(H,28,33)(H,29,32)
InChIKeyVGRZXFKQFQSKLU-UHFFFAOYSA-N
XLogP5.51
TPSA108.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-N-(1H-indazol-6-yl)-4-[methoxy(sulfanyloxy)amino]benzamide?
The IUPAC name of 2-[(4-tert-butylbenzoyl)amino]-N-(1H-indazol-6-yl)-4-[methoxy(sulfanyloxy)amino]benzamide (CID 18345259) is 2-[(4-tert-butylbenzoyl)amino]-N-(1H-indazol-6-yl)-4-[methoxy(sulfanyloxy)amino]benzamide.
What is the SMILES notation for 2-[(4-tert-butylbenzoyl)amino]-N-(1H-indazol-6-yl)-4-[methoxy(sulfanyloxy)amino]benzamide?
The canonical SMILES for 2-[(4-tert-butylbenzoyl)amino]-N-(1H-indazol-6-yl)-4-[methoxy(sulfanyloxy)amino]benzamide is CON(OS)c1ccc(C(=O)Nc2ccc3cn[nH]c3c2)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 2-[(4-tert-butylbenzoyl)amino]-N-(1H-indazol-6-yl)-4-[methoxy(sulfanyloxy)amino]benzamide?
The InChIKey is VGRZXFKQFQSKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4S/c1-26(2,3)18-8-5-16(6-9-18)24(32)29-23-14-20(31(34-4)35-36)11-12-21(23)25(33)28-19-10-7-17-15-27-30-22(17)13-19/h5-15,36H,1-4H3,(H,27,30)(H,28,33)(H,29,32).
What are the key properties of 2-[(4-tert-butylbenzoyl)amino]-N-(1H-indazol-6-yl)-4-[methoxy(sulfanyloxy)amino]benzamide?
2-[(4-tert-butylbenzoyl)amino]-N-(1H-indazol-6-yl)-4-[methoxy(sulfanyloxy)amino]benzamide has a molecular weight of 505.60 g/mol, XLogP of 5.51, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylbenzoyl)amino]-N-(1H-indazol-6-yl)-4-[methoxy(sulfanyloxy)amino]benzamide is sourced from PubChem (CID 18345259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).