(1S,5S)-6-(1,3-dimethylpyrazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

C15H25N5O3S — CID 133114118

IUPAC(1S,5S)-6-(1,3-dimethylpyrazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCc1nn(C)cc1C(=O)N1C[C@@H]2CC[C@H]1CN(S(=O)(=O)N(C)C)C2
InChIInChI=1S/C15H25N5O3S/c1-11-14(10-18(4)16-11)15(21)20-8-12-5-6-13(20)9-19(7-12)24(22,23)17(2)3/h10,12-13H,5-9H2,1-4H3/t12-,13+/m1/s1
InChIKeyXCVWRCVWTKDHPM-OLZOCXBDSA-N
MW355.46 g/mol
LogP0.07
Rot. Bonds3

About (1S,5S)-6-(1,3-dimethylpyrazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

(1S,5S)-6-(1,3-dimethylpyrazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (PubChem CID 133114118) has the molecular formula C15H25N5O3S and a molecular weight of 355.46 g/mol. Its IUPAC name is (1S,5S)-6-(1,3-dimethylpyrazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.

Molecular Properties

Compound Name(1S,5S)-6-(1,3-dimethylpyrazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
PubChem CID133114118
Molecular FormulaC15H25N5O3S
Molecular Weight355.46 g/mol
Exact Mass355.17
IUPAC Name(1S,5S)-6-(1,3-dimethylpyrazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCc1nn(C)cc1C(=O)N1C[C@@H]2CC[C@H]1CN(S(=O)(=O)N(C)C)C2
InChIInChI=1S/C15H25N5O3S/c1-11-14(10-18(4)16-11)15(21)20-8-12-5-6-13(20)9-19(7-12)24(22,23)17(2)3/h10,12-13H,5-9H2,1-4H3/t12-,13+/m1/s1
InChIKeyXCVWRCVWTKDHPM-OLZOCXBDSA-N
XLogP0.07
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1,5-Dimethylpyrazol-4-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 47027844
(1,5-Dimethylpyrazol-4-yl)-(2-ethylpiperidin-1-yl)methanone
CID 51075761
1-cyclopentyl-4-[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]piperazine
CID 72837249
N,1,3-trimethyl-N-(1-methylpiperidin-4-yl)pyrazole-4-carboxamide
CID 42352823
1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-(1-pyrrolidinylsulfonyl)piperazine
CID 72855393
(1-Ethyl-5-methylpyrazol-4-yl)-[3-(1-methylsulfonylpiperidin-4-yl)pyrrolidin-1-yl]methanone
CID 91921485
(1-ethyl-5-methylpyrazol-4-yl)-[(1S,6R)-8-methylsulfonyl-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
CID 124044313
(4-Cyclopentylpiperazin-1-yl)-(1,5-dimethylpyrazol-4-yl)methanone
CID 56811880
(1R,5R)-6-(1,3-dimethylpyrazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 70755159
1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinecarbonitrile
CID 72939176
2,3,4,5,5a,6,7,8,9,9a-Decahydrobenzo[b]azepin-1-yl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]methanone
CID 119043230
(1S*,5R*)-6-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-3-methyl-3,6-diazabicyclo[3.2.2]nonane
CID 133110485

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-6-(1,3-dimethylpyrazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The IUPAC name of (1S,5S)-6-(1,3-dimethylpyrazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (CID 133114118) is (1S,5S)-6-(1,3-dimethylpyrazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.
What is the SMILES notation for (1S,5S)-6-(1,3-dimethylpyrazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The canonical SMILES for (1S,5S)-6-(1,3-dimethylpyrazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is Cc1nn(C)cc1C(=O)N1C[C@@H]2CC[C@H]1CN(S(=O)(=O)N(C)C)C2.
What is the InChIKey of (1S,5S)-6-(1,3-dimethylpyrazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The InChIKey is XCVWRCVWTKDHPM-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H25N5O3S/c1-11-14(10-18(4)16-11)15(21)20-8-12-5-6-13(20)9-19(7-12)24(22,23)17(2)3/h10,12-13H,5-9H2,1-4H3/t12-,13+/m1/s1.
What are the key properties of (1S,5S)-6-(1,3-dimethylpyrazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
(1S,5S)-6-(1,3-dimethylpyrazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide has a molecular weight of 355.46 g/mol, XLogP of 0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-(1,3-dimethylpyrazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is sourced from PubChem (CID 133114118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).