(3aR)-8-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]pyrrole

C23H25NO3S — CID 102481464

IUPAC(3aR)-8-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]pyrrole
SMILESCOc1ccc(C2=C3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H]3C=CCC2)cc1
InChIInChI=1S/C23H25NO3S/c1-17-7-13-21(14-8-17)28(25,26)24-15-19-5-3-4-6-22(23(19)16-24)18-9-11-20(27-2)12-10-18/h3,5,7-14,19H,4,6,15-16H2,1-2H3/t19-/m0/s1
InChIKeyQKXGDNMYKIGAHD-IBGZPJMESA-N
MW395.52 g/mol
LogP4.43
Rot. Bonds4

About (3aR)-8-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]pyrrole

(3aR)-8-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]pyrrole (PubChem CID 102481464) has the molecular formula C23H25NO3S and a molecular weight of 395.52 g/mol. Its IUPAC name is (3aR)-8-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]pyrrole.

Molecular Properties

Compound Name(3aR)-8-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]pyrrole
PubChem CID102481464
Molecular FormulaC23H25NO3S
Molecular Weight395.52 g/mol
Exact Mass395.16
IUPAC Name(3aR)-8-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]pyrrole
SMILESCOc1ccc(C2=C3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H]3C=CCC2)cc1
InChIInChI=1S/C23H25NO3S/c1-17-7-13-21(14-8-17)28(25,26)24-15-19-5-3-4-6-22(23(19)16-24)18-9-11-20(27-2)12-10-18/h3,5,7-14,19H,4,6,15-16H2,1-2H3/t19-/m0/s1
InChIKeyQKXGDNMYKIGAHD-IBGZPJMESA-N
XLogP4.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
CID 102182418
4-(4-methoxyphenyl)sulfonyl-1-[4-(4-methylphenyl)phenyl]sulfonylpiperidine
CID 90592085
5,5-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,6,8a-tetrahydrocyclohepta[c]pyrrole
CID 101471603
(2R,5R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2,5-dimethylpiperazine
CID 1294264
4-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonylpiperidine
CID 57482552
1-(4-methoxyphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 798545
4-(4-methoxyphenyl)sulfonyl-2-methyl-6-(4-methylphenyl)morpholine
CID 110369123
1-[4-(4-methoxyphenyl)phenyl]sulfonyl-4-methylpiperidine
CID 66486087
4-(4-methoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 2851611
(2R)-1,4-bis[(4-methoxyphenyl)sulfonyl]-2-methylpiperazine
CID 51708398
8-methoxy-3-(4-methylphenyl)sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-5-ol
CID 68627005
(5Z,7S)-7-methyl-1-(4-methylphenyl)sulfonyl-3,4,7,8-tetrahydro-2H-azocine
CID 102048950

Frequently Asked Questions

What is the IUPAC name of (3aR)-8-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]pyrrole?
The IUPAC name of (3aR)-8-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]pyrrole (CID 102481464) is (3aR)-8-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]pyrrole.
What is the SMILES notation for (3aR)-8-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]pyrrole?
The canonical SMILES for (3aR)-8-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]pyrrole is COc1ccc(C2=C3CN(S(=O)(=O)c4ccc(C)cc4)C[C@@H]3C=CCC2)cc1.
What is the InChIKey of (3aR)-8-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]pyrrole?
The InChIKey is QKXGDNMYKIGAHD-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25NO3S/c1-17-7-13-21(14-8-17)28(25,26)24-15-19-5-3-4-6-22(23(19)16-24)18-9-11-20(27-2)12-10-18/h3,5,7-14,19H,4,6,15-16H2,1-2H3/t19-/m0/s1.
What are the key properties of (3aR)-8-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]pyrrole?
(3aR)-8-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]pyrrole has a molecular weight of 395.52 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-8-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]pyrrole is sourced from PubChem (CID 102481464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).