[(1R,5S)-7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(1-methylpyrrol-2-yl)methanone

C19H23N3O4S — CID 95100527

IUPAC[(1R,5S)-7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3CN(C(=O)c4cccn4C)C[C@@H](C2)O3)cc1
InChIInChI=1S/C19H23N3O4S/c1-14-5-7-17(8-6-14)27(24,25)22-12-15-10-21(11-16(13-22)26-15)19(23)18-4-3-9-20(18)2/h3-9,15-16H,10-13H2,1-2H3/t15-,16+
InChIKeyCXVWVBCAZBVMIG-IYBDPMFKSA-N
MW389.48 g/mol
LogP1.25
Rot. Bonds3

About [(1R,5S)-7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(1-methylpyrrol-2-yl)methanone

[(1R,5S)-7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 95100527) has the molecular formula C19H23N3O4S and a molecular weight of 389.48 g/mol. Its IUPAC name is [(1R,5S)-7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(1R,5S)-7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID95100527
Molecular FormulaC19H23N3O4S
Molecular Weight389.48 g/mol
Exact Mass389.14
IUPAC Name[(1R,5S)-7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3CN(C(=O)c4cccn4C)C[C@@H](C2)O3)cc1
InChIInChI=1S/C19H23N3O4S/c1-14-5-7-17(8-6-14)27(24,25)22-12-15-10-21(11-16(13-22)26-15)19(23)18-4-3-9-20(18)2/h3-9,15-16H,10-13H2,1-2H3/t15-,16+
InChIKeyCXVWVBCAZBVMIG-IYBDPMFKSA-N
XLogP1.25
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,5S)-7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(1-methylpyrrol-2-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-chlorophenyl)-1-[7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]prop-2-en-1-one
CID 71839701
(3-fluorophenyl)-[(1S,5R)-7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
CID 95100544
(3-methoxyphenyl)-[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]methanone
CID 53164897
[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 2496383
[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-pyrazin-2-ylmethanone
CID 53164909
sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate
CID 140937929
[(1S,5R,6S,7R)-7-benzoyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[3.2.0]heptan-6-yl]-phenylmethanone
CID 11167059
2-methoxy-1-[(1S,5R)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
CID 95100554
(3-methylpiperazin-1-yl)-(1-methylpyrrol-2-yl)methanone
CID 65416595
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone
CID 1147933
4-[[7-(3-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]benzonitrile
CID 53165002
2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681735

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [(1R,5S)-7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(1-methylpyrrol-2-yl)methanone (CID 95100527) is [(1R,5S)-7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [(1R,5S)-7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [(1R,5S)-7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(1-methylpyrrol-2-yl)methanone is Cc1ccc(S(=O)(=O)N2C[C@H]3CN(C(=O)c4cccn4C)C[C@@H](C2)O3)cc1.
What is the InChIKey of [(1R,5S)-7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is CXVWVBCAZBVMIG-IYBDPMFKSA-N. The full InChI is InChI=1S/C19H23N3O4S/c1-14-5-7-17(8-6-14)27(24,25)22-12-15-10-21(11-16(13-22)26-15)19(23)18-4-3-9-20(18)2/h3-9,15-16H,10-13H2,1-2H3/t15-,16+.
What are the key properties of [(1R,5S)-7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(1-methylpyrrol-2-yl)methanone?
[(1R,5S)-7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 389.48 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-7-(4-methylphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 95100527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).