9-(cyclohexylmethyl)-5-cyclohexylsulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane

C29H54N4O4S2 — CID 139492898

IUPAC9-(cyclohexylmethyl)-5-cyclohexylsulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane
SMILESO=S(=O)(C1CCCCC1)N1CCCN(CC2CCCCC2)CCCN(S(=O)(=O)N2CCCCC2)CC2(CC2)C1
InChIInChI=1S/C29H54N4O4S2/c34-38(35,28-14-6-2-7-15-28)32-22-10-18-30(24-27-12-4-1-5-13-27)19-11-23-33(26-29(25-32)16-17-29)39(36,37)31-20-8-3-9-21-31/h27-28H,1-26H2
InChIKeyNOQYGSCHLDJSSS-UHFFFAOYSA-N
MW586.91 g/mol
LogP4.44
Rot. Bonds6

About 9-(cyclohexylmethyl)-5-cyclohexylsulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane

9-(cyclohexylmethyl)-5-cyclohexylsulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane (PubChem CID 139492898) has the molecular formula C29H54N4O4S2 and a molecular weight of 586.91 g/mol. Its IUPAC name is 9-(cyclohexylmethyl)-5-cyclohexylsulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane.

Molecular Properties

Compound Name9-(cyclohexylmethyl)-5-cyclohexylsulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane
PubChem CID139492898
Molecular FormulaC29H54N4O4S2
Molecular Weight586.91 g/mol
Exact Mass586.36
IUPAC Name9-(cyclohexylmethyl)-5-cyclohexylsulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane
SMILESO=S(=O)(C1CCCCC1)N1CCCN(CC2CCCCC2)CCCN(S(=O)(=O)N2CCCCC2)CC2(CC2)C1
InChIInChI=1S/C29H54N4O4S2/c34-38(35,28-14-6-2-7-15-28)32-22-10-18-30(24-27-12-4-1-5-13-27)19-11-23-33(26-29(25-32)16-17-29)39(36,37)31-20-8-3-9-21-31/h27-28H,1-26H2
InChIKeyNOQYGSCHLDJSSS-UHFFFAOYSA-N
XLogP4.44
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.91
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-(cyclohexylmethyl)-5-cyclohexylsulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane?
The IUPAC name of 9-(cyclohexylmethyl)-5-cyclohexylsulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane (CID 139492898) is 9-(cyclohexylmethyl)-5-cyclohexylsulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane.
What is the SMILES notation for 9-(cyclohexylmethyl)-5-cyclohexylsulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane?
The canonical SMILES for 9-(cyclohexylmethyl)-5-cyclohexylsulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane is O=S(=O)(C1CCCCC1)N1CCCN(CC2CCCCC2)CCCN(S(=O)(=O)N2CCCCC2)CC2(CC2)C1.
What is the InChIKey of 9-(cyclohexylmethyl)-5-cyclohexylsulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane?
The InChIKey is NOQYGSCHLDJSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54N4O4S2/c34-38(35,28-14-6-2-7-15-28)32-22-10-18-30(24-27-12-4-1-5-13-27)19-11-23-33(26-29(25-32)16-17-29)39(36,37)31-20-8-3-9-21-31/h27-28H,1-26H2.
What are the key properties of 9-(cyclohexylmethyl)-5-cyclohexylsulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane?
9-(cyclohexylmethyl)-5-cyclohexylsulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane has a molecular weight of 586.91 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(cyclohexylmethyl)-5-cyclohexylsulfonyl-13-piperidin-1-ylsulfonyl-5,9,13-triazaspiro[2.11]tetradecane is sourced from PubChem (CID 139492898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).