5-butyl-8-cyclopropyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one

C29H35NO3S — CID 102441347

IUPAC5-butyl-8-cyclopropyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one
SMILESCCCCC1=C2C(c3ccccc3)C(=O)C(C3CC3)C2CN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C29H35NO3S/c1-3-4-8-22-17-18-30(34(32,33)24-15-11-20(2)12-16-24)19-25-26(22)28(21-9-6-5-7-10-21)29(31)27(25)23-13-14-23/h5-7,9-12,15-16,23,25,27-28H,3-4,8,13-14,17-19H2,1-2H3
InChIKeyAZJOHDNMBFNIJS-UHFFFAOYSA-N
MW477.67 g/mol
LogP5.89
Rot. Bonds7

About 5-butyl-8-cyclopropyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one

5-butyl-8-cyclopropyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one (PubChem CID 102441347) has the molecular formula C29H35NO3S and a molecular weight of 477.67 g/mol. Its IUPAC name is 5-butyl-8-cyclopropyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one.

Molecular Properties

Compound Name5-butyl-8-cyclopropyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one
PubChem CID102441347
Molecular FormulaC29H35NO3S
Molecular Weight477.67 g/mol
Exact Mass477.23
IUPAC Name5-butyl-8-cyclopropyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one
SMILESCCCCC1=C2C(c3ccccc3)C(=O)C(C3CC3)C2CN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C29H35NO3S/c1-3-4-8-22-17-18-30(34(32,33)24-15-11-20(2)12-16-24)19-25-26(22)28(21-9-6-5-7-10-21)29(31)27(25)23-13-14-23/h5-7,9-12,15-16,23,25,27-28H,3-4,8,13-14,17-19H2,1-2H3
InChIKeyAZJOHDNMBFNIJS-UHFFFAOYSA-N
XLogP5.89
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.67
LogP ≤ 55.89
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,4R)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanamine
CID 120765992
(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114
1-(4-butylphenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377884
(3aR,4R,8aR,8bS)-4-butyl-7-(4-methylphenyl)sulfonyl-2-phenyl-3a,4,6,8,8a,8b-hexahydropyrrolo[3,4-e]isoindole-1,3-dione
CID 11155839
(1R,6S)-3-(4-methylphenyl)sulfonyl-3-azabicyclo[4.2.0]octan-8-one
CID 22862094
1,3-bis-(4-methylphenyl)sulfonyl-4-phenyl-1,3-diazinane
CID 164682661
(1S,5S,7R)-6-cyclohexylidene-3-(4-methylphenyl)sulfonyl-7-phenyl-3-azabicyclo[3.2.0]heptane
CID 135053897
1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-one
CID 86002564
(3R,4S)-3-(4-methoxyphenyl)-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine
CID 102182418
5-[dimethyl(phenyl)silyl]-6-methyl-2-(4-methylphenyl)sulfonyl-8-thiophen-2-yl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one
CID 102441336
1-(4-butylphenyl)sulfonylpiperidin-4-one
CID 59565035
CID 162403759
CID 162403759

Frequently Asked Questions

What is the IUPAC name of 5-butyl-8-cyclopropyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one?
The IUPAC name of 5-butyl-8-cyclopropyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one (CID 102441347) is 5-butyl-8-cyclopropyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one.
What is the SMILES notation for 5-butyl-8-cyclopropyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one?
The canonical SMILES for 5-butyl-8-cyclopropyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one is CCCCC1=C2C(c3ccccc3)C(=O)C(C3CC3)C2CN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 5-butyl-8-cyclopropyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one?
The InChIKey is AZJOHDNMBFNIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35NO3S/c1-3-4-8-22-17-18-30(34(32,33)24-15-11-20(2)12-16-24)19-25-26(22)28(21-9-6-5-7-10-21)29(31)27(25)23-13-14-23/h5-7,9-12,15-16,23,25,27-28H,3-4,8,13-14,17-19H2,1-2H3.
What are the key properties of 5-butyl-8-cyclopropyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one?
5-butyl-8-cyclopropyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one has a molecular weight of 477.67 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-8-cyclopropyl-2-(4-methylphenyl)sulfonyl-6-phenyl-1,3,4,6,8,8a-hexahydrocyclopenta[c]azepin-7-one is sourced from PubChem (CID 102441347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).