N-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide

C27H23N3O4S — CID 18908179

About N-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide

N-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide (PubChem CID 18908179) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
• PubChem CID: 18908179
• Molecular Formula: C27H23N3O4S
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.14
• IUPAC Name: N-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide
• SMILES: Cc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1cccc(NC(=O)c2ccc3ccccc3c2)c1
• InChI: InChI=1S/C27H23N3O4S/c1-17-10-13-23(30(33)34)16-25(17)29-26(31)18(2)35-24-9-5-8-22(15-24)28-27(32)21-12-11-19-6-3-4-7-20(19)14-21/h3-16,18H,1-2H3,(H,28,32)(H,29,31)
• InChIKey: SPKGHSVCGGWGDZ-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 101.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide?

The IUPAC name of N-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide (CID 18908179) is N-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide.

What is the SMILES notation for N-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide?

The canonical SMILES for N-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)C(C)Sc1cccc(NC(=O)c2ccc3ccccc3c2)c1.

What is the InChIKey of N-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide?

The InChIKey is SPKGHSVCGGWGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4S/c1-17-10-13-23(30(33)34)16-25(17)29-26(31)18(2)35-24-9-5-8-22(15-24)28-27(32)21-12-11-19-6-3-4-7-20(19)14-21/h3-16,18H,1-2H3,(H,28,32)(H,29,31).

What are the key properties of N-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide?

N-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide has a molecular weight of 485.57 g/mol, XLogP of 6.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 18908179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).