13-(cyclopropylmethyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C16H27N3O3S — CID 118742257

IUPAC13-(cyclopropylmethyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCS(=O)(=O)N1CCC2(CC1)CN(CC1CC1)CC21CCNC1=O
InChIInChI=1S/C16H27N3O3S/c1-23(21,22)19-8-5-15(6-9-19)11-18(10-13-2-3-13)12-16(15)4-7-17-14(16)20/h13H,2-12H2,1H3,(H,17,20)
InChIKeyXUTQLMSDTPLFRM-UHFFFAOYSA-N
MW341.48 g/mol
LogP0.26
Rot. Bonds3

About 13-(cyclopropylmethyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

13-(cyclopropylmethyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 118742257) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is 13-(cyclopropylmethyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name13-(cyclopropylmethyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID118742257
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Name13-(cyclopropylmethyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCS(=O)(=O)N1CCC2(CC1)CN(CC1CC1)CC21CCNC1=O
InChIInChI=1S/C16H27N3O3S/c1-23(21,22)19-8-5-15(6-9-19)11-18(10-13-2-3-13)12-16(15)4-7-17-14(16)20/h13H,2-12H2,1H3,(H,17,20)
InChIKeyXUTQLMSDTPLFRM-UHFFFAOYSA-N
XLogP0.26
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 ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 13-(cyclopropylmethyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of 13-(cyclopropylmethyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 118742257) is 13-(cyclopropylmethyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for 13-(cyclopropylmethyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for 13-(cyclopropylmethyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is CS(=O)(=O)N1CCC2(CC1)CN(CC1CC1)CC21CCNC1=O.
What is the InChIKey of 13-(cyclopropylmethyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is XUTQLMSDTPLFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-23(21,22)19-8-5-15(6-9-19)11-18(10-13-2-3-13)12-16(15)4-7-17-14(16)20/h13H,2-12H2,1H3,(H,17,20).
What are the key properties of 13-(cyclopropylmethyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
13-(cyclopropylmethyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 341.48 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(cyclopropylmethyl)-9-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 118742257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).