N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide

C32H24N2O4S — CID 21168462

About N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide

N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide (PubChem CID 21168462) has the molecular formula C32H24N2O4S and a molecular weight of 532.62 g/mol. Its IUPAC name is N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
• PubChem CID: 21168462
• Molecular Formula: C32H24N2O4S
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.15
• IUPAC Name: N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide
• SMILES: O=C(Nc1ccc(SC(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2)cc1)c1ccc2ccccc2c1
• InChI: InChI=1S/C32H24N2O4S/c35-31(24-11-10-21-6-4-5-9-23(21)18-24)33-25-12-15-27(16-13-25)39-30(22-7-2-1-3-8-22)32(36)34-26-14-17-28-29(19-26)38-20-37-28/h1-19,30H,20H2,(H,33,35)(H,34,36)
• InChIKey: CFIHRWZUZUTVIN-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide?

The IUPAC name of N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide (CID 21168462) is N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide.

What is the SMILES notation for N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide?

The canonical SMILES for N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide is O=C(Nc1ccc(SC(C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2)cc1)c1ccc2ccccc2c1.

What is the InChIKey of N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide?

The InChIKey is CFIHRWZUZUTVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2O4S/c35-31(24-11-10-21-6-4-5-9-23(21)18-24)33-25-12-15-27(16-13-25)39-30(22-7-2-1-3-8-22)32(36)34-26-14-17-28-29(19-26)38-20-37-28/h1-19,30H,20H2,(H,33,35)(H,34,36).

What are the key properties of N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide?

N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide has a molecular weight of 532.62 g/mol, XLogP of 7.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 21168462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).