(1S,5S)-6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

C17H29N5O3S — CID 133124231

IUPAC(1S,5S)-6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCc1n[nH]c(C)c1CCC(=O)N1C[C@@H]2CC[C@H]1CN(S(=O)(=O)N(C)C)C2
InChIInChI=1S/C17H29N5O3S/c1-12-16(13(2)19-18-12)7-8-17(23)22-10-14-5-6-15(22)11-21(9-14)26(24,25)20(3)4/h14-15H,5-11H2,1-4H3,(H,18,19)/t14-,15+/m1/s1
InChIKeyJVPBHEIFXIBMHA-CABCVRRESA-N
MW383.52 g/mol
LogP0.69
Rot. Bonds5

About (1S,5S)-6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

(1S,5S)-6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (PubChem CID 133124231) has the molecular formula C17H29N5O3S and a molecular weight of 383.52 g/mol. Its IUPAC name is (1S,5S)-6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.

Molecular Properties

Compound Name(1S,5S)-6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
PubChem CID133124231
Molecular FormulaC17H29N5O3S
Molecular Weight383.52 g/mol
Exact Mass383.20
IUPAC Name(1S,5S)-6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCc1n[nH]c(C)c1CCC(=O)N1C[C@@H]2CC[C@H]1CN(S(=O)(=O)N(C)C)C2
InChIInChI=1S/C17H29N5O3S/c1-12-16(13(2)19-18-12)7-8-17(23)22-10-14-5-6-15(22)11-21(9-14)26(24,25)20(3)4/h14-15H,5-11H2,1-4H3,(H,18,19)/t14-,15+/m1/s1
InChIKeyJVPBHEIFXIBMHA-CABCVRRESA-N
XLogP0.69
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The IUPAC name of (1S,5S)-6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (CID 133124231) is (1S,5S)-6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.
What is the SMILES notation for (1S,5S)-6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The canonical SMILES for (1S,5S)-6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is Cc1n[nH]c(C)c1CCC(=O)N1C[C@@H]2CC[C@H]1CN(S(=O)(=O)N(C)C)C2.
What is the InChIKey of (1S,5S)-6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The InChIKey is JVPBHEIFXIBMHA-CABCVRRESA-N. The full InChI is InChI=1S/C17H29N5O3S/c1-12-16(13(2)19-18-12)7-8-17(23)22-10-14-5-6-15(22)11-21(9-14)26(24,25)20(3)4/h14-15H,5-11H2,1-4H3,(H,18,19)/t14-,15+/m1/s1.
What are the key properties of (1S,5S)-6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
(1S,5S)-6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide has a molecular weight of 383.52 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is sourced from PubChem (CID 133124231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).