[(3aR,8aR)-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,8a-tetrahydrocyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate

C22H27NO4S — CID 132513067

IUPAC[(3aR,8aR)-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,8a-tetrahydrocyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate
SMILESC=C1C=C(OC(=O)C(C)(C)C)C=C[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]12
InChIInChI=1S/C22H27NO4S/c1-15-6-10-19(11-7-15)28(25,26)23-13-17-8-9-18(12-16(2)20(17)14-23)27-21(24)22(3,4)5/h6-12,17,20H,2,13-14H2,1,3-5H3/t17-,20-/m0/s1
InChIKeyXPIMFEPJEHBDQV-PXNSSMCTSA-N
MW401.53 g/mol
LogP3.83
Rot. Bonds3

About [(3aR,8aR)-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,8a-tetrahydrocyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate

[(3aR,8aR)-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,8a-tetrahydrocyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate (PubChem CID 132513067) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is [(3aR,8aR)-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,8a-tetrahydrocyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3aR,8aR)-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,8a-tetrahydrocyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate
PubChem CID132513067
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name[(3aR,8aR)-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,8a-tetrahydrocyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate
SMILESC=C1C=C(OC(=O)C(C)(C)C)C=C[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]12
InChIInChI=1S/C22H27NO4S/c1-15-6-10-19(11-7-15)28(25,26)23-13-17-8-9-18(12-16(2)20(17)14-23)27-21(24)22(3,4)5/h6-12,17,20H,2,13-14H2,1,3-5H3/t17-,20-/m0/s1
InChIKeyXPIMFEPJEHBDQV-PXNSSMCTSA-N
XLogP3.83
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-3-methyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2H-pyridin-5-yl] 2,2-dimethylpropanoate
CID 135067148
sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate
CID 140937929
2,5-bis-(4-methylphenyl)sulfonyl-1,3,3a,4,6,8a-hexahydropyrrolo[3,4-c]azepine
CID 132565865
1-[(3aS,8aS)-5-methyl-8-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,4,7,8a-hexahydrocyclohepta[c]pyrrol-6-yl]ethanone
CID 102478830
3-(2-ethoxypropan-2-yl)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidine
CID 134866859
2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681735
(3S,4R)-3-(2-hydroxypropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 139089883
(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
CID 102182418
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
(3S,4R)-3-(2-chloropropan-2-yl)-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 102179755
(3aS,6aR)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;methane
CID 163750579
(3R,4R)-4-(1-bromoethenyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 11336921

Frequently Asked Questions

What is the IUPAC name of [(3aR,8aR)-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,8a-tetrahydrocyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3aR,8aR)-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,8a-tetrahydrocyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate (CID 132513067) is [(3aR,8aR)-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,8a-tetrahydrocyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3aR,8aR)-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,8a-tetrahydrocyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3aR,8aR)-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,8a-tetrahydrocyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate is C=C1C=C(OC(=O)C(C)(C)C)C=C[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]12.
What is the InChIKey of [(3aR,8aR)-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,8a-tetrahydrocyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate?
The InChIKey is XPIMFEPJEHBDQV-PXNSSMCTSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-15-6-10-19(11-7-15)28(25,26)23-13-17-8-9-18(12-16(2)20(17)14-23)27-21(24)22(3,4)5/h6-12,17,20H,2,13-14H2,1,3-5H3/t17-,20-/m0/s1.
What are the key properties of [(3aR,8aR)-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,8a-tetrahydrocyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate?
[(3aR,8aR)-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,8a-tetrahydrocyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate has a molecular weight of 401.53 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8aR)-4-methylidene-2-(4-methylphenyl)sulfonyl-1,3,3a,8a-tetrahydrocyclohepta[c]pyrrol-6-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 132513067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).