[8-(3-bromophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone

C16H17BrN4O3S — CID 147799494

IUPAC[8-(3-bromophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone
SMILESO=C(C1=CN=NC1)N1CC2CCC(C1)N2S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C16H17BrN4O3S/c17-12-2-1-3-15(6-12)25(23,24)21-13-4-5-14(21)10-20(9-13)16(22)11-7-18-19-8-11/h1-3,6-7,13-14H,4-5,8-10H2
InChIKeyHLFMIWFRZXNSLQ-UHFFFAOYSA-N
MW425.31 g/mol
LogP2.16
Rot. Bonds3

About [8-(3-bromophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone

[8-(3-bromophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone (PubChem CID 147799494) has the molecular formula C16H17BrN4O3S and a molecular weight of 425.31 g/mol. Its IUPAC name is [8-(3-bromophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name[8-(3-bromophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone
PubChem CID147799494
Molecular FormulaC16H17BrN4O3S
Molecular Weight425.31 g/mol
Exact Mass424.02
IUPAC Name[8-(3-bromophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone
SMILESO=C(C1=CN=NC1)N1CC2CCC(C1)N2S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C16H17BrN4O3S/c17-12-2-1-3-15(6-12)25(23,24)21-13-4-5-14(21)10-20(9-13)16(22)11-7-18-19-8-11/h1-3,6-7,13-14H,4-5,8-10H2
InChIKeyHLFMIWFRZXNSLQ-UHFFFAOYSA-N
XLogP2.16
TPSA82.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.31
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [8-(3-bromophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone?
The IUPAC name of [8-(3-bromophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone (CID 147799494) is [8-(3-bromophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone.
What is the SMILES notation for [8-(3-bromophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone?
The canonical SMILES for [8-(3-bromophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone is O=C(C1=CN=NC1)N1CC2CCC(C1)N2S(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of [8-(3-bromophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone?
The InChIKey is HLFMIWFRZXNSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O3S/c17-12-2-1-3-15(6-12)25(23,24)21-13-4-5-14(21)10-20(9-13)16(22)11-7-18-19-8-11/h1-3,6-7,13-14H,4-5,8-10H2.
What are the key properties of [8-(3-bromophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone?
[8-(3-bromophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone has a molecular weight of 425.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3-bromophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone is sourced from PubChem (CID 147799494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).