1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-propan-2-ylsulfonylphenoxy)propan-2-ol

C35H47N3O8S2 — CID 139485722

About 1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-propan-2-ylsulfonylphenoxy)propan-2-ol

1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-propan-2-ylsulfonylphenoxy)propan-2-ol (PubChem CID 139485722) has the molecular formula C35H47N3O8S2 and a molecular weight of 701.91 g/mol. Its IUPAC name is 1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-propan-2-ylsulfonylphenoxy)propan-2-ol.

Molecular Properties

• Compound Name: 1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-propan-2-ylsulfonylphenoxy)propan-2-ol
• PubChem CID: 139485722
• Molecular Formula: C35H47N3O8S2
• Molecular Weight: 701.91 g/mol
• Exact Mass: 701.28
• IUPAC Name: 1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-propan-2-ylsulfonylphenoxy)propan-2-ol
• SMILES: CCOc1ccc(-c2ccc(CN)cc2)cc1S(=O)(=O)N1CCC2(CC1)C[C@H](NCC(O)COc1cccc(S(=O)(=O)C(C)C)c1)CO2
• InChI: InChI=1S/C35H47N3O8S2/c1-4-44-33-13-12-28(27-10-8-26(21-36)9-11-27)18-34(33)48(42,43)38-16-14-35(15-17-38)20-29(23-46-35)37-22-30(39)24-45-31-6-5-7-32(19-31)47(40,41)25(2)3/h5-13,18-19,25,29-30,37,39H,4,14-17,20-24,36H2,1-3H3/t29-,30?/m0/s1
• InChIKey: YRGFWSXWUWTZSV-UFXYQILXSA-N
• XLogP: 3.73
• TPSA: 157.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.91
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-propan-2-ylsulfonylphenoxy)propan-2-ol?

The IUPAC name of 1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-propan-2-ylsulfonylphenoxy)propan-2-ol (CID 139485722) is 1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-propan-2-ylsulfonylphenoxy)propan-2-ol.

What is the SMILES notation for 1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-propan-2-ylsulfonylphenoxy)propan-2-ol?

The canonical SMILES for 1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-propan-2-ylsulfonylphenoxy)propan-2-ol is CCOc1ccc(-c2ccc(CN)cc2)cc1S(=O)(=O)N1CCC2(CC1)C[C@H](NCC(O)COc1cccc(S(=O)(=O)C(C)C)c1)CO2.

What is the InChIKey of 1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-propan-2-ylsulfonylphenoxy)propan-2-ol?

The InChIKey is YRGFWSXWUWTZSV-UFXYQILXSA-N. The full InChI is InChI=1S/C35H47N3O8S2/c1-4-44-33-13-12-28(27-10-8-26(21-36)9-11-27)18-34(33)48(42,43)38-16-14-35(15-17-38)20-29(23-46-35)37-22-30(39)24-45-31-6-5-7-32(19-31)47(40,41)25(2)3/h5-13,18-19,25,29-30,37,39H,4,14-17,20-24,36H2,1-3H3/t29-,30?/m0/s1.

What are the key properties of 1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-propan-2-ylsulfonylphenoxy)propan-2-ol?

1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-propan-2-ylsulfonylphenoxy)propan-2-ol has a molecular weight of 701.91 g/mol, XLogP of 3.73, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(3S)-8-[5-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-3-(3-propan-2-ylsulfonylphenoxy)propan-2-ol is sourced from PubChem (CID 139485722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).