3-[(2S)-3-[[(3S)-8-[4-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

C33H44N4O8S2 — CID 142604039

About 3-[(2S)-3-[[(3S)-8-[4-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

3-[(2S)-3-[[(3S)-8-[4-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (PubChem CID 142604039) has the molecular formula C33H44N4O8S2 and a molecular weight of 688.87 g/mol. Its IUPAC name is 3-[(2S)-3-[[(3S)-8-[4-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[(2S)-3-[[(3S)-8-[4-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
• PubChem CID: 142604039
• Molecular Formula: C33H44N4O8S2
• Molecular Weight: 688.87 g/mol
• Exact Mass: 688.26
• IUPAC Name: 3-[(2S)-3-[[(3S)-8-[4-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
• SMILES: CCOc1cc(-c2ccc(CN)cc2)ccc1S(=O)(=O)N1CCC2(CC1)C[C@H](NC[C@H](O)COc1cccc(S(=O)(=O)NC)c1)CO2
• InChI: InChI=1S/C33H44N4O8S2/c1-3-43-31-17-26(25-9-7-24(20-34)8-10-25)11-12-32(31)47(41,42)37-15-13-33(14-16-37)19-27(22-45-33)36-21-28(38)23-44-29-5-4-6-30(18-29)46(39,40)35-2/h4-12,17-18,27-28,35-36,38H,3,13-16,19-23,34H2,1-2H3/t27-,28-/m0/s1
• InChIKey: DESTUJLFMXCAJU-NSOVKSMOSA-N
• XLogP: 2.46
• TPSA: 169.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	688.87
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[(2S)-3-[[(3S)-8-[4-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (CID 142604039) is 3-[(2S)-3-[[(3S)-8-[4-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

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

The canonical SMILES for 3-[(2S)-3-[[(3S)-8-[4-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is CCOc1cc(-c2ccc(CN)cc2)ccc1S(=O)(=O)N1CCC2(CC1)C[C@H](NC[C@H](O)COc1cccc(S(=O)(=O)NC)c1)CO2.

What is the InChIKey of 3-[(2S)-3-[[(3S)-8-[4-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The InChIKey is DESTUJLFMXCAJU-NSOVKSMOSA-N. The full InChI is InChI=1S/C33H44N4O8S2/c1-3-43-31-17-26(25-9-7-24(20-34)8-10-25)11-12-32(31)47(41,42)37-15-13-33(14-16-37)19-27(22-45-33)36-21-28(38)23-44-29-5-4-6-30(18-29)46(39,40)35-2/h4-12,17-18,27-28,35-36,38H,3,13-16,19-23,34H2,1-2H3/t27-,28-/m0/s1.

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

3-[(2S)-3-[[(3S)-8-[4-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide has a molecular weight of 688.87 g/mol, XLogP of 2.46, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-3-[[(3S)-8-[4-[4-(aminomethyl)phenyl]-2-ethoxyphenyl]sulfonyl-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 142604039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).