3-[3-[[(3R)-8-[[5-[4-(aminomethyl)phenyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

C30H39N5O7S2 — CID 175067009

About 3-[3-[[(3R)-8-[[5-[4-(aminomethyl)phenyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide

3-[3-[[(3R)-8-[[5-[4-(aminomethyl)phenyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (PubChem CID 175067009) has the molecular formula C30H39N5O7S2 and a molecular weight of 645.80 g/mol. Its IUPAC name is 3-[3-[[(3R)-8-[[5-[4-(aminomethyl)phenyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: 3-[3-[[(3R)-8-[[5-[4-(aminomethyl)phenyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
• PubChem CID: 175067009
• Molecular Formula: C30H39N5O7S2
• Molecular Weight: 645.80 g/mol
• Exact Mass: 645.23
• IUPAC Name: 3-[3-[[(3R)-8-[[5-[4-(aminomethyl)phenyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide
• SMILES: CNS(=O)(=O)c1cccc(OCC(O)CN[C@H]2COC3(CCN(S(=O)(=O)c4cncc(-c5ccc(CN)cc5)c4)CC3)C2)c1
• InChI: InChI=1S/C30H39N5O7S2/c1-32-43(37,38)28-4-2-3-27(14-28)41-21-26(36)18-34-25-15-30(42-20-25)9-11-35(12-10-30)44(39,40)29-13-24(17-33-19-29)23-7-5-22(16-31)6-8-23/h2-8,13-14,17,19,25-26,32,34,36H,9-12,15-16,18,20-21,31H2,1H3/t25-,26?/m1/s1
• InChIKey: CXUOFPGEGIWUHO-DCWQJPKNSA-N
• XLogP: 1.46
• TPSA: 173.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.80
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(3R)-8-[[5-[4-(aminomethyl)phenyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The IUPAC name of 3-[3-[[(3R)-8-[[5-[4-(aminomethyl)phenyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide (CID 175067009) is 3-[3-[[(3R)-8-[[5-[4-(aminomethyl)phenyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide.

What is the SMILES notation for 3-[3-[[(3R)-8-[[5-[4-(aminomethyl)phenyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The canonical SMILES for 3-[3-[[(3R)-8-[[5-[4-(aminomethyl)phenyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(OCC(O)CN[C@H]2COC3(CCN(S(=O)(=O)c4cncc(-c5ccc(CN)cc5)c4)CC3)C2)c1.

What is the InChIKey of 3-[3-[[(3R)-8-[[5-[4-(aminomethyl)phenyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

The InChIKey is CXUOFPGEGIWUHO-DCWQJPKNSA-N. The full InChI is InChI=1S/C30H39N5O7S2/c1-32-43(37,38)28-4-2-3-27(14-28)41-21-26(36)18-34-25-15-30(42-20-25)9-11-35(12-10-30)44(39,40)29-13-24(17-33-19-29)23-7-5-22(16-31)6-8-23/h2-8,13-14,17,19,25-26,32,34,36H,9-12,15-16,18,20-21,31H2,1H3/t25-,26?/m1/s1.

What are the key properties of 3-[3-[[(3R)-8-[[5-[4-(aminomethyl)phenyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide?

3-[3-[[(3R)-8-[[5-[4-(aminomethyl)phenyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide has a molecular weight of 645.80 g/mol, XLogP of 1.46, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[(3R)-8-[[5-[4-(aminomethyl)phenyl]-3-pyridinyl]sulfonyl]-1-oxa-8-azaspiro[4.5]decan-3-yl]amino]-2-hydroxypropoxy]-N-methylbenzenesulfonamide is sourced from PubChem (CID 175067009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).