1-hydroxy-N-(2-methylphenyl)-4-[4-nitro-2-[[(1-phenyltetrazol-5-yl)sulfanyloxy-propan-2-ylamino]methyl]phenoxy]naphthalene-2-carboxamide

C35H31N7O6S — CID 59940361

About 1-hydroxy-N-(2-methylphenyl)-4-[4-nitro-2-[[(1-phenyltetrazol-5-yl)sulfanyloxy-propan-2-ylamino]methyl]phenoxy]naphthalene-2-carboxamide

1-hydroxy-N-(2-methylphenyl)-4-[4-nitro-2-[[(1-phenyltetrazol-5-yl)sulfanyloxy-propan-2-ylamino]methyl]phenoxy]naphthalene-2-carboxamide (PubChem CID 59940361) has the molecular formula C35H31N7O6S and a molecular weight of 677.74 g/mol. Its IUPAC name is 1-hydroxy-N-(2-methylphenyl)-4-[4-nitro-2-[[(1-phenyltetrazol-5-yl)sulfanyloxy-propan-2-ylamino]methyl]phenoxy]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 1-hydroxy-N-(2-methylphenyl)-4-[4-nitro-2-[[(1-phenyltetrazol-5-yl)sulfanyloxy-propan-2-ylamino]methyl]phenoxy]naphthalene-2-carboxamide
• PubChem CID: 59940361
• Molecular Formula: C35H31N7O6S
• Molecular Weight: 677.74 g/mol
• Exact Mass: 677.21
• IUPAC Name: 1-hydroxy-N-(2-methylphenyl)-4-[4-nitro-2-[[(1-phenyltetrazol-5-yl)sulfanyloxy-propan-2-ylamino]methyl]phenoxy]naphthalene-2-carboxamide
• SMILES: Cc1ccccc1NC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2CN(OSc2nnnn2-c2ccccc2)C(C)C)c2ccccc2c1O
• InChI: InChI=1S/C35H31N7O6S/c1-22(2)40(48-49-35-37-38-39-41(35)25-12-5-4-6-13-25)21-24-19-26(42(45)46)17-18-31(24)47-32-20-29(33(43)28-15-9-8-14-27(28)32)34(44)36-30-16-10-7-11-23(30)3/h4-20,22,43H,21H2,1-3H3,(H,36,44)
• InChIKey: KGSUYVHEZKSETA-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 157.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	677.74
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-N-(2-methylphenyl)-4-[4-nitro-2-[[(1-phenyltetrazol-5-yl)sulfanyloxy-propan-2-ylamino]methyl]phenoxy]naphthalene-2-carboxamide?

The IUPAC name of 1-hydroxy-N-(2-methylphenyl)-4-[4-nitro-2-[[(1-phenyltetrazol-5-yl)sulfanyloxy-propan-2-ylamino]methyl]phenoxy]naphthalene-2-carboxamide (CID 59940361) is 1-hydroxy-N-(2-methylphenyl)-4-[4-nitro-2-[[(1-phenyltetrazol-5-yl)sulfanyloxy-propan-2-ylamino]methyl]phenoxy]naphthalene-2-carboxamide.

What is the SMILES notation for 1-hydroxy-N-(2-methylphenyl)-4-[4-nitro-2-[[(1-phenyltetrazol-5-yl)sulfanyloxy-propan-2-ylamino]methyl]phenoxy]naphthalene-2-carboxamide?

The canonical SMILES for 1-hydroxy-N-(2-methylphenyl)-4-[4-nitro-2-[[(1-phenyltetrazol-5-yl)sulfanyloxy-propan-2-ylamino]methyl]phenoxy]naphthalene-2-carboxamide is Cc1ccccc1NC(=O)c1cc(Oc2ccc([N+](=O)[O-])cc2CN(OSc2nnnn2-c2ccccc2)C(C)C)c2ccccc2c1O.

What is the InChIKey of 1-hydroxy-N-(2-methylphenyl)-4-[4-nitro-2-[[(1-phenyltetrazol-5-yl)sulfanyloxy-propan-2-ylamino]methyl]phenoxy]naphthalene-2-carboxamide?

The InChIKey is KGSUYVHEZKSETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N7O6S/c1-22(2)40(48-49-35-37-38-39-41(35)25-12-5-4-6-13-25)21-24-19-26(42(45)46)17-18-31(24)47-32-20-29(33(43)28-15-9-8-14-27(28)32)34(44)36-30-16-10-7-11-23(30)3/h4-20,22,43H,21H2,1-3H3,(H,36,44).

What are the key properties of 1-hydroxy-N-(2-methylphenyl)-4-[4-nitro-2-[[(1-phenyltetrazol-5-yl)sulfanyloxy-propan-2-ylamino]methyl]phenoxy]naphthalene-2-carboxamide?

1-hydroxy-N-(2-methylphenyl)-4-[4-nitro-2-[[(1-phenyltetrazol-5-yl)sulfanyloxy-propan-2-ylamino]methyl]phenoxy]naphthalene-2-carboxamide has a molecular weight of 677.74 g/mol, XLogP of 7.63, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-N-(2-methylphenyl)-4-[4-nitro-2-[[(1-phenyltetrazol-5-yl)sulfanyloxy-propan-2-ylamino]methyl]phenoxy]naphthalene-2-carboxamide is sourced from PubChem (CID 59940361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).