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

C16H27N5O3S — CID 133115848

IUPAC(1S,5S)-N,N-dimethyl-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCc1ccnn1CCC(=O)N1C[C@@H]2CC[C@H]1CN(S(=O)(=O)N(C)C)C2
InChIInChI=1S/C16H27N5O3S/c1-13-6-8-17-21(13)9-7-16(22)20-11-14-4-5-15(20)12-19(10-14)25(23,24)18(2)3/h6,8,14-15H,4-5,7,9-12H2,1-3H3/t14-,15+/m1/s1
InChIKeyCBWVCSVEDWZGIP-CABCVRRESA-N
MW369.49 g/mol
LogP0.31
Rot. Bonds5

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

(1S,5S)-N,N-dimethyl-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (PubChem CID 133115848) 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-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.

Molecular Properties

Compound Name(1S,5S)-N,N-dimethyl-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
PubChem CID133115848
Molecular FormulaC16H27N5O3S
Molecular Weight369.49 g/mol
Exact Mass369.18
IUPAC Name(1S,5S)-N,N-dimethyl-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
SMILESCc1ccnn1CCC(=O)N1C[C@@H]2CC[C@H]1CN(S(=O)(=O)N(C)C)C2
InChIInChI=1S/C16H27N5O3S/c1-13-6-8-17-21(13)9-7-16(22)20-11-14-4-5-15(20)12-19(10-14)25(23,24)18(2)3/h6,8,14-15H,4-5,7,9-12H2,1-3H3/t14-,15+/m1/s1
InChIKeyCBWVCSVEDWZGIP-CABCVRRESA-N
XLogP0.31
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 ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4aS,9aS)-1-ethyl-9a-methyl-5-[3-(5-methylpyrazol-1-yl)propanoyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one
CID 118739986
(4aS,9aS)-1,9a-dimethyl-5-[3-(5-methylpyrazol-1-yl)propanoyl]-4,4a,6,7,8,9-hexahydro-3H-pyrido[3,2-b]azepin-2-one
CID 118739987
(1R*,5R*)-6-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 133114118
N,N-dimethyl-2-{(1S*,5R*)-6-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide
CID 133128059
(1R,5R)-6-(1,3-dimethylpyrazole-4-carbonyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
CID 70755159
N,N-dimethyl-2-[(1S,5R)-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
CID 72925851
1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-4-(pyrrolidin-1-ylsulfonyl)-1,4-diazepane
CID 118786204
(1R*,5R*)-6-(cyclobutylmethyl)-3-[(5-methyl-1H-pyrazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133126935
4-(cyclopropylmethyl)-3-isopropyl-1-[2-(5-methyl-1H-pyrazol-1-yl)ethyl]-1,4-diazepan-5-one
CID 56880311
3-(5-methylpyrazol-1-yl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]propan-1-one
CID 70743481
1-[[1-[(1-Methylpyrazol-3-yl)methyl]azepan-4-yl]methyl]azepan-2-one
CID 130337101
N-[(1-ethylpyrazol-3-yl)methyl]-N-methyl-1-methylsulfonylpiperidine-4-carboxamide
CID 19449987

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-N,N-dimethyl-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The IUPAC name of (1S,5S)-N,N-dimethyl-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide (CID 133115848) is (1S,5S)-N,N-dimethyl-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide.
What is the SMILES notation for (1S,5S)-N,N-dimethyl-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The canonical SMILES for (1S,5S)-N,N-dimethyl-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is Cc1ccnn1CCC(=O)N1C[C@@H]2CC[C@H]1CN(S(=O)(=O)N(C)C)C2.
What is the InChIKey of (1S,5S)-N,N-dimethyl-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
The InChIKey is CBWVCSVEDWZGIP-CABCVRRESA-N. The full InChI is InChI=1S/C16H27N5O3S/c1-13-6-8-17-21(13)9-7-16(22)20-11-14-4-5-15(20)12-19(10-14)25(23,24)18(2)3/h6,8,14-15H,4-5,7,9-12H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of (1S,5S)-N,N-dimethyl-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide?
(1S,5S)-N,N-dimethyl-6-[3-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide has a molecular weight of 369.49 g/mol, XLogP of 0.31, 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-(5-methylpyrazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide is sourced from PubChem (CID 133115848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).