(3R)-2-(benzenesulfonyl)-3-butyl-5-tert-butyl-4,5,6,7-tetrahydro-3H-isoindol-1-one

C22H31NO3S — CID 101071021

IUPAC(3R)-2-(benzenesulfonyl)-3-butyl-5-tert-butyl-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESCCCC[C@@H]1C2=C(CCC(C(C)(C)C)C2)C(=O)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H31NO3S/c1-5-6-12-20-19-15-16(22(2,3)4)13-14-18(19)21(24)23(20)27(25,26)17-10-8-7-9-11-17/h7-11,16,20H,5-6,12-15H2,1-4H3/t16?,20-/m1/s1
InChIKeyBLDPYUOLGQJKNP-OTOKDRCRSA-N
MW389.56 g/mol
LogP4.92
Rot. Bonds5

About (3R)-2-(benzenesulfonyl)-3-butyl-5-tert-butyl-4,5,6,7-tetrahydro-3H-isoindol-1-one

(3R)-2-(benzenesulfonyl)-3-butyl-5-tert-butyl-4,5,6,7-tetrahydro-3H-isoindol-1-one (PubChem CID 101071021) has the molecular formula C22H31NO3S and a molecular weight of 389.56 g/mol. Its IUPAC name is (3R)-2-(benzenesulfonyl)-3-butyl-5-tert-butyl-4,5,6,7-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-2-(benzenesulfonyl)-3-butyl-5-tert-butyl-4,5,6,7-tetrahydro-3H-isoindol-1-one
PubChem CID101071021
Molecular FormulaC22H31NO3S
Molecular Weight389.56 g/mol
Exact Mass389.20
IUPAC Name(3R)-2-(benzenesulfonyl)-3-butyl-5-tert-butyl-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESCCCC[C@@H]1C2=C(CCC(C(C)(C)C)C2)C(=O)N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H31NO3S/c1-5-6-12-20-19-15-16(22(2,3)4)13-14-18(19)21(24)23(20)27(25,26)17-10-8-7-9-11-17/h7-11,16,20H,5-6,12-15H2,1-4H3/t16?,20-/m1/s1
InChIKeyBLDPYUOLGQJKNP-OTOKDRCRSA-N
XLogP4.92
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.56
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R)-2-(benzenesulfonyl)-3-butyl-5-tert-butyl-4,5,6,7-tetrahydro-3H-isoindol-1-one with MolForge

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Related Compounds

(3aR*,7aS*)-1-(p-Tolylsulfonyl)perhydroindol-2-one
CID 71168387
(5S)-5-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 71659854
1-(4-methylphenyl)sulfonyl-5-pentyl-5,6-dihydro-2H-azepin-7-one
CID 101482478
2,5-Dimethyl-(1-toluene-4sulphonyl)-1,2,3,4,5,6-hexahydro[1]pyrindin-7-one
CID 102353531
(8Z)-8-ethylidene-3,3-dimethyl-6-(4-methylphenyl)sulfonyl-6-azaspiro[3.4]octan-7-one
CID 122390218
(4S,5S)-5-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidin-2-one
CID 134920504
[(5S,7aR)-4,7a-dimethyl-2-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-1H-isoindol-5-yl]-pyrrolidin-1-ylmethanone
CID 134946952
(5R,7aS)-N,N,4,7a-tetramethyl-2-(4-methylphenyl)sulfonylspiro[1,3,5,7-tetrahydroisoindole-6,1'-cyclopropane]-5-carboxamide
CID 134954524
(5R,7aS)-7a-ethyl-N,N,4-trimethyl-2-(4-methylphenyl)sulfonylspiro[1,3,5,7-tetrahydroisoindole-6,1'-cyclopropane]-5-carboxamide
CID 134954526
(5S,7aS)-7a-ethyl-N,N-dimethyl-2-(4-methylphenyl)sulfonylspiro[1,3,5,7-tetrahydroisoindole-6,1'-cyclopropane]-5-carboxamide
CID 134954527
11-Methylidene-9-(4-methylphenyl)sulfonyl-9-azaspiro[5.6]dodecan-8-one
CID 135066757
5-Ethenyl-1-(4-methylphenyl)sulfonyl-4-pentylpyrrolidin-2-one
CID 135069168

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(benzenesulfonyl)-3-butyl-5-tert-butyl-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3R)-2-(benzenesulfonyl)-3-butyl-5-tert-butyl-4,5,6,7-tetrahydro-3H-isoindol-1-one (CID 101071021) is (3R)-2-(benzenesulfonyl)-3-butyl-5-tert-butyl-4,5,6,7-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for (3R)-2-(benzenesulfonyl)-3-butyl-5-tert-butyl-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3R)-2-(benzenesulfonyl)-3-butyl-5-tert-butyl-4,5,6,7-tetrahydro-3H-isoindol-1-one is CCCC[C@@H]1C2=C(CCC(C(C)(C)C)C2)C(=O)N1S(=O)(=O)c1ccccc1.
What is the InChIKey of (3R)-2-(benzenesulfonyl)-3-butyl-5-tert-butyl-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The InChIKey is BLDPYUOLGQJKNP-OTOKDRCRSA-N. The full InChI is InChI=1S/C22H31NO3S/c1-5-6-12-20-19-15-16(22(2,3)4)13-14-18(19)21(24)23(20)27(25,26)17-10-8-7-9-11-17/h7-11,16,20H,5-6,12-15H2,1-4H3/t16?,20-/m1/s1.
What are the key properties of (3R)-2-(benzenesulfonyl)-3-butyl-5-tert-butyl-4,5,6,7-tetrahydro-3H-isoindol-1-one?
(3R)-2-(benzenesulfonyl)-3-butyl-5-tert-butyl-4,5,6,7-tetrahydro-3H-isoindol-1-one has a molecular weight of 389.56 g/mol, XLogP of 4.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(benzenesulfonyl)-3-butyl-5-tert-butyl-4,5,6,7-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 101071021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).