(1S,7R,10R)-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.2.1.04,10]decan-6-one

C16H19NO3S — CID 11449595

IUPAC(1S,7R,10R)-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.2.1.04,10]decan-6-one
SMILESCc1ccc(S(=O)(=O)N2CC3CC(=O)[C@@H]4CC[C@H]2[C@H]34)cc1
InChIInChI=1S/C16H19NO3S/c1-10-2-4-12(5-3-10)21(19,20)17-9-11-8-15(18)13-6-7-14(17)16(11)13/h2-5,11,13-14,16H,6-9H2,1H3/t11?,13-,14-,16+/m0/s1
InChIKeyCVMVUUQFQLBKCI-ZZOFHACISA-N
MW305.40 g/mol
LogP1.98
Rot. Bonds2

About (1S,7R,10R)-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.2.1.04,10]decan-6-one

(1S,7R,10R)-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.2.1.04,10]decan-6-one (PubChem CID 11449595) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is (1S,7R,10R)-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.2.1.04,10]decan-6-one.

Molecular Properties

Compound Name(1S,7R,10R)-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.2.1.04,10]decan-6-one
PubChem CID11449595
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name(1S,7R,10R)-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.2.1.04,10]decan-6-one
SMILESCc1ccc(S(=O)(=O)N2CC3CC(=O)[C@@H]4CC[C@H]2[C@H]34)cc1
InChIInChI=1S/C16H19NO3S/c1-10-2-4-12(5-3-10)21(19,20)17-9-11-8-15(18)13-6-7-14(17)16(11)13/h2-5,11,13-14,16H,6-9H2,1H3/t11?,13-,14-,16+/m0/s1
InChIKeyCVMVUUQFQLBKCI-ZZOFHACISA-N
XLogP1.98
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2S,6R,9S,10R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[8.2.1.02,6.02,9]tridec-11-en-3-one
CID 102478669
(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
1-(2-bicyclo[2.2.1]hept-5-enyl)-2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]ethanone
CID 134833190
(1R,3R,4Z,11R,14S)-17-(4-methylphenyl)sulfonyl-10,17-diazatetracyclo[9.7.0.01,14.03,10]octadec-4-en-12-one
CID 134955033
cis-N-p-toluenesulfonyl-7-methyl-3-oxo-10-azabicyclo[6.3.0]undec-6-ene
CID 139117955
(1R,4R,7R,11S)-1-methyl-5-methylidene-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.3.1.04,11]undec-9-en-8-one
CID 139189316
(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
(3aS,6aR)-2-(4-methylphenyl)sulfonyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-4-one
CID 164674627
(1S,4S,8S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[5.3.1.04,8]undec-9-en-2-one
CID 166447841
Obqheqblgqclqu-txejjxnpsa-
CID 10869655

Frequently Asked Questions

What is the IUPAC name of (1S,7R,10R)-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.2.1.04,10]decan-6-one?
The IUPAC name of (1S,7R,10R)-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.2.1.04,10]decan-6-one (CID 11449595) is (1S,7R,10R)-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.2.1.04,10]decan-6-one.
What is the SMILES notation for (1S,7R,10R)-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.2.1.04,10]decan-6-one?
The canonical SMILES for (1S,7R,10R)-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.2.1.04,10]decan-6-one is Cc1ccc(S(=O)(=O)N2CC3CC(=O)[C@@H]4CC[C@H]2[C@H]34)cc1.
What is the InChIKey of (1S,7R,10R)-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.2.1.04,10]decan-6-one?
The InChIKey is CVMVUUQFQLBKCI-ZZOFHACISA-N. The full InChI is InChI=1S/C16H19NO3S/c1-10-2-4-12(5-3-10)21(19,20)17-9-11-8-15(18)13-6-7-14(17)16(11)13/h2-5,11,13-14,16H,6-9H2,1H3/t11?,13-,14-,16+/m0/s1.
What are the key properties of (1S,7R,10R)-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.2.1.04,10]decan-6-one?
(1S,7R,10R)-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.2.1.04,10]decan-6-one has a molecular weight of 305.40 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,10R)-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.2.1.04,10]decan-6-one is sourced from PubChem (CID 11449595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).