(2S)-1-[[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol

C27H37N3O8S2 — CID 139485518

About (2S)-1-[[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol

(2S)-1-[[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol (PubChem CID 139485518) has the molecular formula C27H37N3O8S2 and a molecular weight of 595.74 g/mol. Its IUPAC name is (2S)-1-[[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
• PubChem CID: 139485518
• Molecular Formula: C27H37N3O8S2
• Molecular Weight: 595.74 g/mol
• Exact Mass: 595.20
• IUPAC Name: (2S)-1-[[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol
• SMILES: CN1CCOc2ccc(S(=O)(=O)N3CCC4(CC3)CC(NC[C@H](O)COc3cccc(S(C)(=O)=O)c3)CO4)cc21
• InChI: InChI=1S/C27H37N3O8S2/c1-29-12-13-36-26-7-6-24(15-25(26)29)40(34,35)30-10-8-27(9-11-30)16-20(18-38-27)28-17-21(31)19-37-22-4-3-5-23(14-22)39(2,32)33/h3-7,14-15,20-21,28,31H,8-13,16-19H2,1-2H3/t20?,21-/m0/s1
• InChIKey: QIOSCNYSNQCKFH-LBAQZLPGSA-N
• XLogP: 1.26
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.74
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol?

The IUPAC name of (2S)-1-[[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol (CID 139485518) is (2S)-1-[[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol.

What is the SMILES notation for (2S)-1-[[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol?

The canonical SMILES for (2S)-1-[[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol is CN1CCOc2ccc(S(=O)(=O)N3CCC4(CC3)CC(NC[C@H](O)COc3cccc(S(C)(=O)=O)c3)CO4)cc21.

What is the InChIKey of (2S)-1-[[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol?

The InChIKey is QIOSCNYSNQCKFH-LBAQZLPGSA-N. The full InChI is InChI=1S/C27H37N3O8S2/c1-29-12-13-36-26-7-6-24(15-25(26)29)40(34,35)30-10-8-27(9-11-30)16-20(18-38-27)28-17-21(31)19-37-22-4-3-5-23(14-22)39(2,32)33/h3-7,14-15,20-21,28,31H,8-13,16-19H2,1-2H3/t20?,21-/m0/s1.

What are the key properties of (2S)-1-[[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol?

(2S)-1-[[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol has a molecular weight of 595.74 g/mol, XLogP of 1.26, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[8-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-methylsulfonylphenoxy)propan-2-ol is sourced from PubChem (CID 139485518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).