(5R)-9-cyclopropylsulfonyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

C17H29N3O5S2 — CID 97360590

IUPAC(5R)-9-cyclopropylsulfonyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CC[C@@]2(CN(S(C)(=O)=O)CC23CCN(S(=O)(=O)C2CC2)CC3)C1=O
InChIInChI=1S/C17H29N3O5S2/c1-3-18-9-8-17(15(18)21)13-20(26(2,22)23)12-16(17)6-10-19(11-7-16)27(24,25)14-4-5-14/h14H,3-13H2,1-2H3/t17-/m1/s1
InChIKeyNZUYPVMAFIICEB-QGZVFWFLSA-N
MW419.57 g/mol
LogP0.07
Rot. Bonds4

About (5R)-9-cyclopropylsulfonyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one

(5R)-9-cyclopropylsulfonyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (PubChem CID 97360590) has the molecular formula C17H29N3O5S2 and a molecular weight of 419.57 g/mol. Its IUPAC name is (5R)-9-cyclopropylsulfonyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.

Molecular Properties

Compound Name(5R)-9-cyclopropylsulfonyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
PubChem CID97360590
Molecular FormulaC17H29N3O5S2
Molecular Weight419.57 g/mol
Exact Mass419.15
IUPAC Name(5R)-9-cyclopropylsulfonyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
SMILESCCN1CC[C@@]2(CN(S(C)(=O)=O)CC23CCN(S(=O)(=O)C2CC2)CC3)C1=O
InChIInChI=1S/C17H29N3O5S2/c1-3-18-9-8-17(15(18)21)13-20(26(2,22)23)12-16(17)6-10-19(11-7-16)27(24,25)14-4-5-14/h14H,3-13H2,1-2H3/t17-/m1/s1
InChIKeyNZUYPVMAFIICEB-QGZVFWFLSA-N
XLogP0.07
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 50.07
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
3-ethyl-13-methylsulfonyl-9-(pyrrolidine-1-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 155873431
9-benzoyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 134079098
(5R)-3-ethyl-9-[(1-methylpyrazol-4-yl)methyl]-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360560
(5S)-3-ethyl-9-(furan-2-ylmethyl)-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360551
(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
3-ethyl-13-methylsulfonyl-9-(pyridine-3-carbonyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 131644170
(5S)-3-ethyl-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97385128
(5R)-3-ethyl-9-methylsulfonyl-13-(pyridin-3-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97385129
(4S)-9-cyclopropylsulfonyl-2-ethyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
CID 97138482
(5R)-9-cyclopropylsulfonyl-3-methyl-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360418

Frequently Asked Questions

What is the IUPAC name of (5R)-9-cyclopropylsulfonyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The IUPAC name of (5R)-9-cyclopropylsulfonyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one (CID 97360590) is (5R)-9-cyclopropylsulfonyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one.
What is the SMILES notation for (5R)-9-cyclopropylsulfonyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The canonical SMILES for (5R)-9-cyclopropylsulfonyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is CCN1CC[C@@]2(CN(S(C)(=O)=O)CC23CCN(S(=O)(=O)C2CC2)CC3)C1=O.
What is the InChIKey of (5R)-9-cyclopropylsulfonyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
The InChIKey is NZUYPVMAFIICEB-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H29N3O5S2/c1-3-18-9-8-17(15(18)21)13-20(26(2,22)23)12-16(17)6-10-19(11-7-16)27(24,25)14-4-5-14/h14H,3-13H2,1-2H3/t17-/m1/s1.
What are the key properties of (5R)-9-cyclopropylsulfonyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one?
(5R)-9-cyclopropylsulfonyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one has a molecular weight of 419.57 g/mol, XLogP of 0.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-cyclopropylsulfonyl-3-ethyl-13-methylsulfonyl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one is sourced from PubChem (CID 97360590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).