(2R,6R,8S)-2-methyl-10-(4-methylphenyl)sulfonyl-10-azatetracyclo[6.3.0.01,3.02,6]undecan-4-one

C18H21NO3S — CID 24949996

IUPAC(2R,6R,8S)-2-methyl-10-(4-methylphenyl)sulfonyl-10-azatetracyclo[6.3.0.01,3.02,6]undecan-4-one
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H]4CC(=O)C5C3(C2)[C@@]54C)cc1
InChIInChI=1S/C18H21NO3S/c1-11-3-5-14(6-4-11)23(21,22)19-9-13-7-12-8-15(20)16-17(12,2)18(13,16)10-19/h3-6,12-13,16H,7-10H2,1-2H3/t12-,13-,16?,17-,18?/m1/s1
InChIKeyWNWQQGDOFYRHKE-AYMQBJFKSA-N
MW331.44 g/mol
LogP2.23
Rot. Bonds2

About (2R,6R,8S)-2-methyl-10-(4-methylphenyl)sulfonyl-10-azatetracyclo[6.3.0.01,3.02,6]undecan-4-one

(2R,6R,8S)-2-methyl-10-(4-methylphenyl)sulfonyl-10-azatetracyclo[6.3.0.01,3.02,6]undecan-4-one (PubChem CID 24949996) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is (2R,6R,8S)-2-methyl-10-(4-methylphenyl)sulfonyl-10-azatetracyclo[6.3.0.01,3.02,6]undecan-4-one.

Molecular Properties

Compound Name(2R,6R,8S)-2-methyl-10-(4-methylphenyl)sulfonyl-10-azatetracyclo[6.3.0.01,3.02,6]undecan-4-one
PubChem CID24949996
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name(2R,6R,8S)-2-methyl-10-(4-methylphenyl)sulfonyl-10-azatetracyclo[6.3.0.01,3.02,6]undecan-4-one
SMILESCc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H]4CC(=O)C5C3(C2)[C@@]54C)cc1
InChIInChI=1S/C18H21NO3S/c1-11-3-5-14(6-4-11)23(21,22)19-9-13-7-12-8-15(20)16-17(12,2)18(13,16)10-19/h3-6,12-13,16H,7-10H2,1-2H3/t12-,13-,16?,17-,18?/m1/s1
InChIKeyWNWQQGDOFYRHKE-AYMQBJFKSA-N
XLogP2.23
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-6-prop-1-en-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one
CID 11681982
11-Methyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one
CID 74370953
(1S,6S)-6-(cyclopenten-1-yl)-1-methyl-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.1]nonan-7-one
CID 132553156
(1S,6S,8R)-1,8-dimethyl-3-(4-methylphenyl)sulfonyl-6-prop-1-en-2-yl-3-azabicyclo[4.2.1]nonan-7-one
CID 132553161
8,8,11-Trimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one
CID 135013195
8,11-Dimethyl-3-(4-methylphenyl)sulfonyl-3-azatricyclo[5.2.2.01,5]undec-10-en-9-one
CID 135013196
(2R,6S,8S)-2,5,5-trimethyl-10-(4-methylphenyl)sulfonyl-10-azatetracyclo[6.3.0.01,3.02,6]undecan-4-one
CID 135013511
(1Z,3S,11S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one
CID 139250215
(1Z,3R,11S)-2-methyl-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one
CID 139250216
(3aR,6aS)-2-(4-methylphenyl)sulfonyl-3a-phenyl-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one
CID 154710349
1-[(4aS,8aS,9aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,4,4a,8a,9,9a-octahydrobenzo[f]isoindol-4-yl]ethanone
CID 164667264
(1R,6R,8S)-1,8-dimethyl-3-(4-methylphenyl)sulfonyl-6-prop-1-en-2-yl-3-azabicyclo[4.2.1]nonan-7-one
CID 168334363

Frequently Asked Questions

What is the IUPAC name of (2R,6R,8S)-2-methyl-10-(4-methylphenyl)sulfonyl-10-azatetracyclo[6.3.0.01,3.02,6]undecan-4-one?
The IUPAC name of (2R,6R,8S)-2-methyl-10-(4-methylphenyl)sulfonyl-10-azatetracyclo[6.3.0.01,3.02,6]undecan-4-one (CID 24949996) is (2R,6R,8S)-2-methyl-10-(4-methylphenyl)sulfonyl-10-azatetracyclo[6.3.0.01,3.02,6]undecan-4-one.
What is the SMILES notation for (2R,6R,8S)-2-methyl-10-(4-methylphenyl)sulfonyl-10-azatetracyclo[6.3.0.01,3.02,6]undecan-4-one?
The canonical SMILES for (2R,6R,8S)-2-methyl-10-(4-methylphenyl)sulfonyl-10-azatetracyclo[6.3.0.01,3.02,6]undecan-4-one is Cc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H]4CC(=O)C5C3(C2)[C@@]54C)cc1.
What is the InChIKey of (2R,6R,8S)-2-methyl-10-(4-methylphenyl)sulfonyl-10-azatetracyclo[6.3.0.01,3.02,6]undecan-4-one?
The InChIKey is WNWQQGDOFYRHKE-AYMQBJFKSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-11-3-5-14(6-4-11)23(21,22)19-9-13-7-12-8-15(20)16-17(12,2)18(13,16)10-19/h3-6,12-13,16H,7-10H2,1-2H3/t12-,13-,16?,17-,18?/m1/s1.
What are the key properties of (2R,6R,8S)-2-methyl-10-(4-methylphenyl)sulfonyl-10-azatetracyclo[6.3.0.01,3.02,6]undecan-4-one?
(2R,6R,8S)-2-methyl-10-(4-methylphenyl)sulfonyl-10-azatetracyclo[6.3.0.01,3.02,6]undecan-4-one has a molecular weight of 331.44 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R,8S)-2-methyl-10-(4-methylphenyl)sulfonyl-10-azatetracyclo[6.3.0.01,3.02,6]undecan-4-one is sourced from PubChem (CID 24949996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).