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

C17H31N5O2S — CID 133119763

IUPAC(1S,5S)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCN(C)S(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1cc(C(C)(C)C)n[nH]1)C2
InChIInChI=1S/C17H31N5O2S/c1-17(2,3)16-8-14(18-19-16)11-21-9-13-6-7-15(21)12-22(10-13)25(23,24)20(4)5/h8,13,15H,6-7,9-12H2,1-5H3,(H,18,19)/t13-,15-/m0/s1
InChIKeyMPNORIVQNBAOKK-ZFWWWQNUSA-N
MW369.54 g/mol
LogP1.41
Rot. Bonds4

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

(1S,5S)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (PubChem CID 133119763) has the molecular formula C17H31N5O2S and a molecular weight of 369.54 g/mol. Its IUPAC name is (1S,5S)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.

Molecular Properties

Compound Name(1S,5S)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
PubChem CID133119763
Molecular FormulaC17H31N5O2S
Molecular Weight369.54 g/mol
Exact Mass369.22
IUPAC Name(1S,5S)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCN(C)S(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1cc(C(C)(C)C)n[nH]1)C2
InChIInChI=1S/C17H31N5O2S/c1-17(2,3)16-8-14(18-19-16)11-21-9-13-6-7-15(21)12-22(10-13)25(23,24)20(4)5/h8,13,15H,6-7,9-12H2,1-5H3,(H,18,19)/t13-,15-/m0/s1
InChIKeyMPNORIVQNBAOKK-ZFWWWQNUSA-N
XLogP1.41
TPSA72.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.54
LogP ≤ 51.41
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-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The IUPAC name of (1S,5S)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (CID 133119763) is (1S,5S)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.
What is the SMILES notation for (1S,5S)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The canonical SMILES for (1S,5S)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is CN(C)S(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1cc(C(C)(C)C)n[nH]1)C2.
What is the InChIKey of (1S,5S)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The InChIKey is MPNORIVQNBAOKK-ZFWWWQNUSA-N. The full InChI is InChI=1S/C17H31N5O2S/c1-17(2,3)16-8-14(18-19-16)11-21-9-13-6-7-15(21)12-22(10-13)25(23,24)20(4)5/h8,13,15H,6-7,9-12H2,1-5H3,(H,18,19)/t13-,15-/m0/s1.
What are the key properties of (1S,5S)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
(1S,5S)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide has a molecular weight of 369.54 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is sourced from PubChem (CID 133119763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).