1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(4-methylphenyl)sulfonylpropan-1-one

C21H30N2O3S — CID 72868220

IUPAC1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3)cc1
InChIInChI=1S/C21H30N2O3S/c1-16-2-8-20(9-3-16)27(25,26)11-10-21(24)23-14-18-6-7-19(15-23)22(13-18)12-17-4-5-17/h2-3,8-9,17-19H,4-7,10-15H2,1H3/t18-,19-/m1/s1
InChIKeyVBTOOBIRFCZKOQ-RTBURBONSA-N
MW390.55 g/mol
LogP2.49
Rot. Bonds6

About 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(4-methylphenyl)sulfonylpropan-1-one

1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(4-methylphenyl)sulfonylpropan-1-one (PubChem CID 72868220) has the molecular formula C21H30N2O3S and a molecular weight of 390.55 g/mol. Its IUPAC name is 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(4-methylphenyl)sulfonylpropan-1-one.

Molecular Properties

Compound Name1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
PubChem CID72868220
Molecular FormulaC21H30N2O3S
Molecular Weight390.55 g/mol
Exact Mass390.20
IUPAC Name1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
SMILESCc1ccc(S(=O)(=O)CCC(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3)cc1
InChIInChI=1S/C21H30N2O3S/c1-16-2-8-20(9-3-16)27(25,26)11-10-21(24)23-14-18-6-7-19(15-23)22(13-18)12-17-4-5-17/h2-3,8-9,17-19H,4-7,10-15H2,1H3/t18-,19-/m1/s1
InChIKeyVBTOOBIRFCZKOQ-RTBURBONSA-N
XLogP2.49
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(5-methyltetrazol-1-yl)propan-1-one
CID 133138453
1-[3-(4-methylphenyl)sulfonylpropanoyl]piperidine-3-carboxamide
CID 78784819
1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-fluorophenyl)ethanone
CID 70733475
(1S,5S)-6-(cyclopropylmethyl)-3-[2-(4-methylphenoxy)ethylsulfonyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133121376
1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 110308452
(2-chlorophenyl)-[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 133114270
2-[1-[3-(benzenesulfonyl)propanoyl]azetidin-3-yl]acetic acid
CID 64604611
[(1S,5S)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-thiophen-3-ylmethanone
CID 133134617
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one;hydrochloride
CID 120744919
2-(4-methylsulfonylphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 70774655
2-(4-acetylphenoxy)-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133127908
3-(4-methylphenyl)sulfonyl-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 2265194

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
The IUPAC name of 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(4-methylphenyl)sulfonylpropan-1-one (CID 72868220) is 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(4-methylphenyl)sulfonylpropan-1-one.
What is the SMILES notation for 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
The canonical SMILES for 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(4-methylphenyl)sulfonylpropan-1-one is Cc1ccc(S(=O)(=O)CCC(=O)N2C[C@@H]3CC[C@H](C2)N(CC2CC2)C3)cc1.
What is the InChIKey of 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
The InChIKey is VBTOOBIRFCZKOQ-RTBURBONSA-N. The full InChI is InChI=1S/C21H30N2O3S/c1-16-2-8-20(9-3-16)27(25,26)11-10-21(24)23-14-18-6-7-19(15-23)22(13-18)12-17-4-5-17/h2-3,8-9,17-19H,4-7,10-15H2,1H3/t18-,19-/m1/s1.
What are the key properties of 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(4-methylphenyl)sulfonylpropan-1-one?
1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(4-methylphenyl)sulfonylpropan-1-one has a molecular weight of 390.55 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(4-methylphenyl)sulfonylpropan-1-one is sourced from PubChem (CID 72868220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).