(2S)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H26N2O4S — CID 125083052

About (2S)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125083052) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125083052
• Molecular Formula: C22H26N2O4S
• Molecular Weight: 414.53 g/mol
• Exact Mass: 414.16
• IUPAC Name: (2S)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CCS(=O)(=O)N1C[C@@H](C(=O)N[C@H](C)c2ccc3c(c2)CCC3)Oc2ccccc21
• InChI: InChI=1S/C22H26N2O4S/c1-3-29(26,27)24-14-21(28-20-10-5-4-9-19(20)24)22(25)23-15(2)17-12-11-16-7-6-8-18(16)13-17/h4-5,9-13,15,21H,3,6-8,14H2,1-2H3,(H,23,25)/t15-,21+/m1/s1
• InChIKey: MAWBBIIIZVGBDO-VFNWGFHPSA-N
• XLogP: 2.97
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.53
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2S)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125083052) is (2S)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCS(=O)(=O)N1C[C@@H](C(=O)N[C@H](C)c2ccc3c(c2)CCC3)Oc2ccccc21.

What is the InChIKey of (2S)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is MAWBBIIIZVGBDO-VFNWGFHPSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-3-29(26,27)24-14-21(28-20-10-5-4-9-19(20)24)22(25)23-15(2)17-12-11-16-7-6-8-18(16)13-17/h4-5,9-13,15,21H,3,6-8,14H2,1-2H3,(H,23,25)/t15-,21+/m1/s1.

What are the key properties of (2S)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2S)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 414.53 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125083052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).