N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1,1-dioxothiane-4-carbonyl)benzamide

C25H30N2O5S — CID 146047503

About N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1,1-dioxothiane-4-carbonyl)benzamide

N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1,1-dioxothiane-4-carbonyl)benzamide (PubChem CID 146047503) has the molecular formula C25H30N2O5S and a molecular weight of 470.59 g/mol. Its IUPAC name is N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1,1-dioxothiane-4-carbonyl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1,1-dioxothiane-4-carbonyl)benzamide
• PubChem CID: 146047503
• Molecular Formula: C25H30N2O5S
• Molecular Weight: 470.59 g/mol
• Exact Mass: 470.19
• IUPAC Name: N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1,1-dioxothiane-4-carbonyl)benzamide
• SMILES: O=C(NC[C@@H](O)CNC1Cc2ccccc2C1)c1ccc(C(=O)C2CCS(=O)(=O)CC2)cc1
• InChI: InChI=1S/C25H30N2O5S/c28-23(15-26-22-13-20-3-1-2-4-21(20)14-22)16-27-25(30)19-7-5-17(6-8-19)24(29)18-9-11-33(31,32)12-10-18/h1-8,18,22-23,26,28H,9-16H2,(H,27,30)/t23-/m0/s1
• InChIKey: ZJZRJMCCSLDCEX-QHCPKHFHSA-N
• XLogP: 1.54
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.59
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1,1-dioxothiane-4-carbonyl)benzamide?

The IUPAC name of N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1,1-dioxothiane-4-carbonyl)benzamide (CID 146047503) is N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1,1-dioxothiane-4-carbonyl)benzamide.

What is the SMILES notation for N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1,1-dioxothiane-4-carbonyl)benzamide?

The canonical SMILES for N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1,1-dioxothiane-4-carbonyl)benzamide is O=C(NC[C@@H](O)CNC1Cc2ccccc2C1)c1ccc(C(=O)C2CCS(=O)(=O)CC2)cc1.

What is the InChIKey of N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1,1-dioxothiane-4-carbonyl)benzamide?

The InChIKey is ZJZRJMCCSLDCEX-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30N2O5S/c28-23(15-26-22-13-20-3-1-2-4-21(20)14-22)16-27-25(30)19-7-5-17(6-8-19)24(29)18-9-11-33(31,32)12-10-18/h1-8,18,22-23,26,28H,9-16H2,(H,27,30)/t23-/m0/s1.

What are the key properties of N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1,1-dioxothiane-4-carbonyl)benzamide?

N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1,1-dioxothiane-4-carbonyl)benzamide has a molecular weight of 470.59 g/mol, XLogP of 1.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1,1-dioxothiane-4-carbonyl)benzamide is sourced from PubChem (CID 146047503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).