(1S,5S)-6-(cyclopropylmethyl)-3-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane

C17H28N4O2S — CID 133130594

IUPAC(1S,5S)-6-(cyclopropylmethyl)-3-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCCn1ncc(S(=O)(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CC2)C3)c1C
InChIInChI=1S/C17H28N4O2S/c1-3-21-13(2)17(8-18-21)24(22,23)20-11-15-6-7-16(12-20)19(10-15)9-14-4-5-14/h8,14-16H,3-7,9-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyATEODQBZAKHVCT-HOTGVXAUSA-N
MW352.50 g/mol
LogP1.71
Rot. Bonds5

About (1S,5S)-6-(cyclopropylmethyl)-3-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane

(1S,5S)-6-(cyclopropylmethyl)-3-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane (PubChem CID 133130594) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is (1S,5S)-6-(cyclopropylmethyl)-3-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S,5S)-6-(cyclopropylmethyl)-3-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane
PubChem CID133130594
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC Name(1S,5S)-6-(cyclopropylmethyl)-3-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane
SMILESCCn1ncc(S(=O)(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CC2)C3)c1C
InChIInChI=1S/C17H28N4O2S/c1-3-21-13(2)17(8-18-21)24(22,23)20-11-15-6-7-16(12-20)19(10-15)9-14-4-5-14/h8,14-16H,3-7,9-12H2,1-2H3/t15-,16-/m0/s1
InChIKeyATEODQBZAKHVCT-HOTGVXAUSA-N
XLogP1.71
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-6-(cyclopropylmethyl)-3-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S,5S)-6-(cyclopropylmethyl)-3-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane (CID 133130594) is (1S,5S)-6-(cyclopropylmethyl)-3-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S,5S)-6-(cyclopropylmethyl)-3-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S,5S)-6-(cyclopropylmethyl)-3-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane is CCn1ncc(S(=O)(=O)N2C[C@H]3CC[C@@H](C2)N(CC2CC2)C3)c1C.
What is the InChIKey of (1S,5S)-6-(cyclopropylmethyl)-3-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane?
The InChIKey is ATEODQBZAKHVCT-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-3-21-13(2)17(8-18-21)24(22,23)20-11-15-6-7-16(12-20)19(10-15)9-14-4-5-14/h8,14-16H,3-7,9-12H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of (1S,5S)-6-(cyclopropylmethyl)-3-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane?
(1S,5S)-6-(cyclopropylmethyl)-3-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane has a molecular weight of 352.50 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-(cyclopropylmethyl)-3-(1-ethyl-5-methylpyrazol-4-yl)sulfonyl-3,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 133130594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).