(2R)-4-(benzenesulfonyl)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C27H28N2O4S — CID 125084305

About (2R)-4-(benzenesulfonyl)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-(benzenesulfonyl)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125084305) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is (2R)-4-(benzenesulfonyl)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-4-(benzenesulfonyl)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125084305
• Molecular Formula: C27H28N2O4S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.18
• IUPAC Name: (2R)-4-(benzenesulfonyl)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: Cc1ccc2c(c1)O[C@@H](C(=O)N[C@H](C)c1ccc3c(c1)CCC3)CN2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C27H28N2O4S/c1-18-11-14-24-25(15-18)33-26(17-29(24)34(31,32)23-9-4-3-5-10-23)27(30)28-19(2)21-13-12-20-7-6-8-22(20)16-21/h3-5,9-16,19,26H,6-8,17H2,1-2H3,(H,28,30)/t19-,26-/m1/s1
• InChIKey: PBMPYMJZVRNCEO-NIYFSFCBSA-N
• XLogP: 4.32
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(benzenesulfonyl)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-4-(benzenesulfonyl)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125084305) is (2R)-4-(benzenesulfonyl)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-4-(benzenesulfonyl)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-4-(benzenesulfonyl)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc2c(c1)O[C@@H](C(=O)N[C@H](C)c1ccc3c(c1)CCC3)CN2S(=O)(=O)c1ccccc1.

What is the InChIKey of (2R)-4-(benzenesulfonyl)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is PBMPYMJZVRNCEO-NIYFSFCBSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-18-11-14-24-25(15-18)33-26(17-29(24)34(31,32)23-9-4-3-5-10-23)27(30)28-19(2)21-13-12-20-7-6-8-22(20)16-21/h3-5,9-16,19,26H,6-8,17H2,1-2H3,(H,28,30)/t19-,26-/m1/s1.

What are the key properties of (2R)-4-(benzenesulfonyl)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-4-(benzenesulfonyl)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 476.60 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(benzenesulfonyl)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-7-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125084305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).