(2S)-6-tert-butyl-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C31H36N2O5S — CID 125078174

About (2S)-6-tert-butyl-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-6-tert-butyl-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125078174) has the molecular formula C31H36N2O5S and a molecular weight of 548.71 g/mol. Its IUPAC name is (2S)-6-tert-butyl-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-6-tert-butyl-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125078174
• Molecular Formula: C31H36N2O5S
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.23
• IUPAC Name: (2S)-6-tert-butyl-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3ccc4c(c3)CCC4)Oc3ccc(C(C)(C)C)cc32)cc1
• InChI: InChI=1S/C31H36N2O5S/c1-20(22-10-9-21-7-6-8-23(21)17-22)32-30(34)29-19-33(39(35,36)26-14-12-25(37-5)13-15-26)27-18-24(31(2,3)4)11-16-28(27)38-29/h9-18,20,29H,6-8,19H2,1-5H3,(H,32,34)/t20-,29+/m1/s1
• InChIKey: CKNKYBRHZXIDRP-OLILMLBXSA-N
• XLogP: 5.32
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-6-tert-butyl-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2S)-6-tert-butyl-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125078174) is (2S)-6-tert-butyl-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2S)-6-tert-butyl-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2S)-6-tert-butyl-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N[C@H](C)c3ccc4c(c3)CCC4)Oc3ccc(C(C)(C)C)cc32)cc1.

What is the InChIKey of (2S)-6-tert-butyl-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is CKNKYBRHZXIDRP-OLILMLBXSA-N. The full InChI is InChI=1S/C31H36N2O5S/c1-20(22-10-9-21-7-6-8-23(21)17-22)32-30(34)29-19-33(39(35,36)26-14-12-25(37-5)13-15-26)27-18-24(31(2,3)4)11-16-28(27)38-29/h9-18,20,29H,6-8,19H2,1-5H3,(H,32,34)/t20-,29+/m1/s1.

What are the key properties of (2S)-6-tert-butyl-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2S)-6-tert-butyl-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 548.71 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-tert-butyl-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125078174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).