2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide

C30H41FN4O5S2 — CID 110162666

IUPAC2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCC1(C)CCC2(CCN(CC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)CC2)CN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C30H41FN4O5S2/c1-29(2)12-13-30(23-35(29)42(39,40)26-10-6-8-24(31)20-26)14-18-33(19-15-30)22-28(36)32-25-9-7-11-27(21-25)41(37,38)34-16-4-3-5-17-34/h6-11,20-21H,3-5,12-19,22-23H2,1-2H3,(H,32,36)
InChIKeyNZYRPSHRKHWCME-UHFFFAOYSA-N
MW620.81 g/mol
LogP4.28
Rot. Bonds7

About 2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide

2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 110162666) has the molecular formula C30H41FN4O5S2 and a molecular weight of 620.81 g/mol. Its IUPAC name is 2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID110162666
Molecular FormulaC30H41FN4O5S2
Molecular Weight620.81 g/mol
Exact Mass620.25
IUPAC Name2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCC1(C)CCC2(CCN(CC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)CC2)CN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C30H41FN4O5S2/c1-29(2)12-13-30(23-35(29)42(39,40)26-10-6-8-24(31)20-26)14-18-33(19-15-30)22-28(36)32-25-9-7-11-27(21-25)41(37,38)34-16-4-3-5-17-34/h6-11,20-21H,3-5,12-19,22-23H2,1-2H3,(H,32,36)
InChIKeyNZYRPSHRKHWCME-UHFFFAOYSA-N
XLogP4.28
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.81
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide (CID 110162666) is 2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide is CC1(C)CCC2(CCN(CC(=O)Nc3cccc(S(=O)(=O)N4CCCCC4)c3)CC2)CN1S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is NZYRPSHRKHWCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN4O5S2/c1-29(2)12-13-30(23-35(29)42(39,40)26-10-6-8-24(31)20-26)14-18-33(19-15-30)22-28(36)32-25-9-7-11-27(21-25)41(37,38)34-16-4-3-5-17-34/h6-11,20-21H,3-5,12-19,22-23H2,1-2H3,(H,32,36).
What are the key properties of 2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide?
2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 620.81 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-fluorophenyl)sulfonyl-3,3-dimethyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 110162666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).