9-cyclopropylsulfonyl-13-ethyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C16H27N3O3S — CID 131655812

IUPAC9-cyclopropylsulfonyl-13-ethyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CC2(CCN(S(=O)(=O)C3CC3)CC2)C2(CCNC2=O)C1
InChIInChI=1S/C16H27N3O3S/c1-2-18-11-15(16(12-18)5-8-17-14(16)20)6-9-19(10-7-15)23(21,22)13-3-4-13/h13H,2-12H2,1H3,(H,17,20)
InChIKeyGQINTFRMYWECBH-UHFFFAOYSA-N
MW341.48 g/mol
LogP0.40
Rot. Bonds3

About 9-cyclopropylsulfonyl-13-ethyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

9-cyclopropylsulfonyl-13-ethyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 131655812) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is 9-cyclopropylsulfonyl-13-ethyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name9-cyclopropylsulfonyl-13-ethyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID131655812
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Name9-cyclopropylsulfonyl-13-ethyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CC2(CCN(S(=O)(=O)C3CC3)CC2)C2(CCNC2=O)C1
InChIInChI=1S/C16H27N3O3S/c1-2-18-11-15(16(12-18)5-8-17-14(16)20)6-9-19(10-7-15)23(21,22)13-3-4-13/h13H,2-12H2,1H3,(H,17,20)
InChIKeyGQINTFRMYWECBH-UHFFFAOYSA-N
XLogP0.40
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopropylsulfonyl-13-ethyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of 9-cyclopropylsulfonyl-13-ethyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 131655812) is 9-cyclopropylsulfonyl-13-ethyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for 9-cyclopropylsulfonyl-13-ethyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for 9-cyclopropylsulfonyl-13-ethyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is CCN1CC2(CCN(S(=O)(=O)C3CC3)CC2)C2(CCNC2=O)C1.
What is the InChIKey of 9-cyclopropylsulfonyl-13-ethyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is GQINTFRMYWECBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-2-18-11-15(16(12-18)5-8-17-14(16)20)6-9-19(10-7-15)23(21,22)13-3-4-13/h13H,2-12H2,1H3,(H,17,20).
What are the key properties of 9-cyclopropylsulfonyl-13-ethyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
9-cyclopropylsulfonyl-13-ethyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 341.48 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopropylsulfonyl-13-ethyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 131655812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).