(5S)-3-ethyl-9-(furan-2-ylmethyl)-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C19H29N3O4S — CID 97360551

IUPAC(5S)-3-ethyl-9-(furan-2-ylmethyl)-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CC[C@]2(CN(S(C)(=O)=O)CC23CCN(Cc2ccco2)CC3)C1=O
InChIInChI=1S/C19H29N3O4S/c1-3-21-11-8-19(17(21)23)15-22(27(2,24)25)14-18(19)6-9-20(10-7-18)13-16-5-4-12-26-16/h4-5,12H,3,6-11,13-15H2,1-2H3/t19-/m0/s1
InChIKeyCFDFIXPEYAQLNO-IBGZPJMESA-N
MW395.53 g/mol
LogP1.38
Rot. Bonds4

About (5S)-3-ethyl-9-(furan-2-ylmethyl)-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

(5S)-3-ethyl-9-(furan-2-ylmethyl)-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 97360551) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is (5S)-3-ethyl-9-(furan-2-ylmethyl)-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name(5S)-3-ethyl-9-(furan-2-ylmethyl)-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID97360551
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Name(5S)-3-ethyl-9-(furan-2-ylmethyl)-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CC[C@]2(CN(S(C)(=O)=O)CC23CCN(Cc2ccco2)CC3)C1=O
InChIInChI=1S/C19H29N3O4S/c1-3-21-11-8-19(17(21)23)15-22(27(2,24)25)14-18(19)6-9-20(10-7-18)13-16-5-4-12-26-16/h4-5,12H,3,6-11,13-15H2,1-2H3/t19-/m0/s1
InChIKeyCFDFIXPEYAQLNO-IBGZPJMESA-N
XLogP1.38
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-9,13-bis(methylsulfonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 133137182
(5R)-3-ethyl-13-methylsulfonyl-9-(thiophen-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360558
3-ethyl-13-methylsulfonyl-9-(thiophen-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131650834
(5R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360560
3-ethyl-9-(furan-2-ylmethyl)-N,N-dimethyl-4-oxo-3,9,13-triazadispiro[4.0.56.35]tetradecane-13-carboxamide;2,2,2-trifluoroacetic acid
CID 155837639
(5R)-9-cyclopropylsulfonyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360590
9-benzoyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079098
3-ethyl-13-methylsulfonyl-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 155873431
3-ethyl-13-methylsulfonyl-9-(pyridine-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131644170
(5R)-13-acetyl-3-ethyl-9-[(5-methylfuran-2-yl)methyl]-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360526
8-(furan-2-ylmethyl)-1-methylsulfonyl-1,8-diazaspiro[4.5]decane
CID 97372623
4-ethyl-9-(furan-2-ylmethyl)-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155825272

Frequently Asked Questions

What is the IUPAC name of (5S)-3-ethyl-9-(furan-2-ylmethyl)-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of (5S)-3-ethyl-9-(furan-2-ylmethyl)-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 97360551) is (5S)-3-ethyl-9-(furan-2-ylmethyl)-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for (5S)-3-ethyl-9-(furan-2-ylmethyl)-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for (5S)-3-ethyl-9-(furan-2-ylmethyl)-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is CCN1CC[C@]2(CN(S(C)(=O)=O)CC23CCN(Cc2ccco2)CC3)C1=O.
What is the InChIKey of (5S)-3-ethyl-9-(furan-2-ylmethyl)-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is CFDFIXPEYAQLNO-IBGZPJMESA-N. The full InChI is InChI=1S/C19H29N3O4S/c1-3-21-11-8-19(17(21)23)15-22(27(2,24)25)14-18(19)6-9-20(10-7-18)13-16-5-4-12-26-16/h4-5,12H,3,6-11,13-15H2,1-2H3/t19-/m0/s1.
What are the key properties of (5S)-3-ethyl-9-(furan-2-ylmethyl)-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
(5S)-3-ethyl-9-(furan-2-ylmethyl)-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 395.53 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-ethyl-9-(furan-2-ylmethyl)-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 97360551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).