[8-(3-chloro-2-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone

C17H19ClN4O3S — CID 159773641

IUPAC[8-(3-chloro-2-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone
SMILESCc1c(Cl)cccc1S(=O)(=O)N1C2CCC1CN(C(=O)C1=CN=NC1)C2
InChIInChI=1S/C17H19ClN4O3S/c1-11-15(18)3-2-4-16(11)26(24,25)22-13-5-6-14(22)10-21(9-13)17(23)12-7-19-20-8-12/h2-4,7,13-14H,5-6,8-10H2,1H3
InChIKeyNGLGEXOVTVPYPC-UHFFFAOYSA-N
MW394.88 g/mol
LogP2.36
Rot. Bonds3

About [8-(3-chloro-2-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone

[8-(3-chloro-2-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone (PubChem CID 159773641) has the molecular formula C17H19ClN4O3S and a molecular weight of 394.88 g/mol. Its IUPAC name is [8-(3-chloro-2-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name[8-(3-chloro-2-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone
PubChem CID159773641
Molecular FormulaC17H19ClN4O3S
Molecular Weight394.88 g/mol
Exact Mass394.09
IUPAC Name[8-(3-chloro-2-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone
SMILESCc1c(Cl)cccc1S(=O)(=O)N1C2CCC1CN(C(=O)C1=CN=NC1)C2
InChIInChI=1S/C17H19ClN4O3S/c1-11-15(18)3-2-4-16(11)26(24,25)22-13-5-6-14(22)10-21(9-13)17(23)12-7-19-20-8-12/h2-4,7,13-14H,5-6,8-10H2,1H3
InChIKeyNGLGEXOVTVPYPC-UHFFFAOYSA-N
XLogP2.36
TPSA82.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(3H-pyrazole-4-carbonyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile
CID 158440489
[8-(3-methoxyphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone
CID 147342201
[8-(3-bromophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone
CID 147799494
8-(2-chlorophenyl)sulfonyl-3-methyl-3,8-diazabicyclo[3.2.1]octane
CID 129269387
(3S)-1-(3-chloro-2-methylphenyl)sulfonyl-3-methylsulfonylpyrrolidine
CID 97354839
(2S,4S)-1-(3-chloro-2-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 64713710
1-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]piperidine-4-carboxamide
CID 121154164
1-(3-chloro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 43361313
2-[1-(3-chloro-2-methylphenyl)sulfonylpiperidin-2-yl]acetic acid
CID 61009148
2-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]-3,4-dihydro-1H-isoquinoline
CID 121153678
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-chlorobenzenesulfonamide
CID 115561055
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)-3-chlorobenzenesulfonyl chloride
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Frequently Asked Questions

What is the IUPAC name of [8-(3-chloro-2-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone?
The IUPAC name of [8-(3-chloro-2-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone (CID 159773641) is [8-(3-chloro-2-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone.
What is the SMILES notation for [8-(3-chloro-2-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone?
The canonical SMILES for [8-(3-chloro-2-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone is Cc1c(Cl)cccc1S(=O)(=O)N1C2CCC1CN(C(=O)C1=CN=NC1)C2.
What is the InChIKey of [8-(3-chloro-2-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone?
The InChIKey is NGLGEXOVTVPYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3S/c1-11-15(18)3-2-4-16(11)26(24,25)22-13-5-6-14(22)10-21(9-13)17(23)12-7-19-20-8-12/h2-4,7,13-14H,5-6,8-10H2,1H3.
What are the key properties of [8-(3-chloro-2-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone?
[8-(3-chloro-2-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone has a molecular weight of 394.88 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(3-chloro-2-methylphenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-(3H-pyrazol-4-yl)methanone is sourced from PubChem (CID 159773641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).