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

C16H27N5O3S — CID 133128286

IUPAC(1S,5S)-N,N-dimethyl-6-[3-(1-methylpyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCN(C)S(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)CCc1cnn(C)c1)C2
InChIInChI=1S/C16H27N5O3S/c1-18(2)25(23,24)20-10-14-4-6-15(12-20)21(11-14)16(22)7-5-13-8-17-19(3)9-13/h8-9,14-15H,4-7,10-12H2,1-3H3/t14-,15+/m1/s1
InChIKeyDNLRUXAAGIYPLW-CABCVRRESA-N
MW369.49 g/mol
LogP0.08
Rot. Bonds5

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

(1S,5S)-N,N-dimethyl-6-[3-(1-methylpyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (PubChem CID 133128286) has the molecular formula C16H27N5O3S and a molecular weight of 369.49 g/mol. Its IUPAC name is (1S,5S)-N,N-dimethyl-6-[3-(1-methylpyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.

Molecular Properties

Compound Name(1S,5S)-N,N-dimethyl-6-[3-(1-methylpyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
PubChem CID133128286
Molecular FormulaC16H27N5O3S
Molecular Weight369.49 g/mol
Exact Mass369.18
IUPAC Name(1S,5S)-N,N-dimethyl-6-[3-(1-methylpyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCN(C)S(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)CCc1cnn(C)c1)C2
InChIInChI=1S/C16H27N5O3S/c1-18(2)25(23,24)20-10-14-4-6-15(12-20)21(11-14)16(22)7-5-13-8-17-19(3)9-13/h8-9,14-15H,4-7,10-12H2,1-3H3/t14-,15+/m1/s1
InChIKeyDNLRUXAAGIYPLW-CABCVRRESA-N
XLogP0.08
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(1-Methylpyrazol-4-yl)cyclopropyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 25196905
3-(1-Methylpyrazol-4-yl)-1-[3-(4-methylpyrazol-1-yl)piperidin-1-yl]propan-1-one
CID 53625013
1-cyclopentyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-piperidinecarboxamide
CID 72873054
1-isopropyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-piperidinecarboxamide
CID 72915942
1-cyclopentyl-N-methyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-6-oxo-3-piperidinecarboxamide
CID 72923965
N,N-dimethyl-2-{(1S*,5R*)-6-[3-(4-methyl-1H-pyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide
CID 133121321
(1R*,5R*)-3-(cyclobutylcarbonyl)-6-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133138474
cyclobutyl-[(1R,5R)-6-[(1-ethylpyrazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72868154
N,N-dimethyl-2-[(1S,5R)-6-[3-(4-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 72916773
1-cyclohexyl-4-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-1,4-diazepane
CID 118782878
(1S*,5R*)-6-(3-methyl-2-buten-1-yl)-3-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133134611
1-[(2R)-4-[(3,3-difluorocyclopentyl)methyl]-2-methylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 166330204

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-N,N-dimethyl-6-[3-(1-methylpyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The IUPAC name of (1S,5S)-N,N-dimethyl-6-[3-(1-methylpyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (CID 133128286) is (1S,5S)-N,N-dimethyl-6-[3-(1-methylpyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.
What is the SMILES notation for (1S,5S)-N,N-dimethyl-6-[3-(1-methylpyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The canonical SMILES for (1S,5S)-N,N-dimethyl-6-[3-(1-methylpyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is CN(C)S(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(C(=O)CCc1cnn(C)c1)C2.
What is the InChIKey of (1S,5S)-N,N-dimethyl-6-[3-(1-methylpyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The InChIKey is DNLRUXAAGIYPLW-CABCVRRESA-N. The full InChI is InChI=1S/C16H27N5O3S/c1-18(2)25(23,24)20-10-14-4-6-15(12-20)21(11-14)16(22)7-5-13-8-17-19(3)9-13/h8-9,14-15H,4-7,10-12H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of (1S,5S)-N,N-dimethyl-6-[3-(1-methylpyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
(1S,5S)-N,N-dimethyl-6-[3-(1-methylpyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide has a molecular weight of 369.49 g/mol, XLogP of 0.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-N,N-dimethyl-6-[3-(1-methylpyrazol-4-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is sourced from PubChem (CID 133128286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).