N-[[(3aR,6aR)-2-benzyl-1,3,4-trioxo-3a,6a-dihydrocyclopenta[c]pyrrol-5-yl]methyl]-4-methylbenzenesulfonamide

C22H20N2O5S — CID 177437471

IUPACN-[[(3aR,6aR)-2-benzyl-1,3,4-trioxo-3a,6a-dihydrocyclopenta[c]pyrrol-5-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2=C[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3C2=O)cc1
InChIInChI=1S/C22H20N2O5S/c1-14-7-9-17(10-8-14)30(28,29)23-12-16-11-18-19(20(16)25)22(27)24(21(18)26)13-15-5-3-2-4-6-15/h2-11,18-19,23H,12-13H2,1H3/t18-,19-/m1/s1
InChIKeyLTOFDCBAHKAVQZ-RTBURBONSA-N
MW424.48 g/mol
LogP1.58
Rot. Bonds6

About N-[[(3aR,6aR)-2-benzyl-1,3,4-trioxo-3a,6a-dihydrocyclopenta[c]pyrrol-5-yl]methyl]-4-methylbenzenesulfonamide

N-[[(3aR,6aR)-2-benzyl-1,3,4-trioxo-3a,6a-dihydrocyclopenta[c]pyrrol-5-yl]methyl]-4-methylbenzenesulfonamide (PubChem CID 177437471) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is N-[[(3aR,6aR)-2-benzyl-1,3,4-trioxo-3a,6a-dihydrocyclopenta[c]pyrrol-5-yl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(3aR,6aR)-2-benzyl-1,3,4-trioxo-3a,6a-dihydrocyclopenta[c]pyrrol-5-yl]methyl]-4-methylbenzenesulfonamide
PubChem CID177437471
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC NameN-[[(3aR,6aR)-2-benzyl-1,3,4-trioxo-3a,6a-dihydrocyclopenta[c]pyrrol-5-yl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2=C[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3C2=O)cc1
InChIInChI=1S/C22H20N2O5S/c1-14-7-9-17(10-8-14)30(28,29)23-12-16-11-18-19(20(16)25)22(27)24(21(18)26)13-15-5-3-2-4-6-15/h2-11,18-19,23H,12-13H2,1H3/t18-,19-/m1/s1
InChIKeyLTOFDCBAHKAVQZ-RTBURBONSA-N
XLogP1.58
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[(4S)-1-benzyl-2,5-dioxo-4-(trifluoromethyl)imidazolidin-4-yl]-4-methylbenzenesulfonamide
CID 2216971
N-[3-(3-benzyl-2-oxo-1,3-oxazol-5-yl)propyl]-4-methylbenzenesulfonamide
CID 164686970
N-(2-benzyl-1,3-dioxoisoindol-5-yl)-4-methylbenzenesulfonamide
CID 71579439
N-[[3-(chloromethyl)phenyl]methyl]-4-methylbenzenesulfonamide
CID 65032501
N-(1-benzylazetidin-3-yl)-4-methylbenzenesulfonamide
CID 11324550
1-benzyl-3-(4-chlorophenyl)-5-(4-methylphenyl)sulfonylpiperidine-2,6-dione
CID 11225131
4-chloro-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]benzenesulfonamide
CID 53000346
N-[(3R)-1-benzyl-6,6-dimethyl-2,4-dioxo-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-methylbenzenesulfonamide
CID 92651711
N-(2-chloro-2-phenylethyl)-4-methylbenzenesulfonamide
CID 11220593
(3S)-1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 785093
4,11-dibenzyl-7,14-bis(4-methylphenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 3922692
N-[(4-methylphenyl)methylsulfamoyl]-1-phenylmethanamine
CID 1488551

Frequently Asked Questions

What is the IUPAC name of N-[[(3aR,6aR)-2-benzyl-1,3,4-trioxo-3a,6a-dihydrocyclopenta[c]pyrrol-5-yl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[(3aR,6aR)-2-benzyl-1,3,4-trioxo-3a,6a-dihydrocyclopenta[c]pyrrol-5-yl]methyl]-4-methylbenzenesulfonamide (CID 177437471) is N-[[(3aR,6aR)-2-benzyl-1,3,4-trioxo-3a,6a-dihydrocyclopenta[c]pyrrol-5-yl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[(3aR,6aR)-2-benzyl-1,3,4-trioxo-3a,6a-dihydrocyclopenta[c]pyrrol-5-yl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[(3aR,6aR)-2-benzyl-1,3,4-trioxo-3a,6a-dihydrocyclopenta[c]pyrrol-5-yl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2=C[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]3C2=O)cc1.
What is the InChIKey of N-[[(3aR,6aR)-2-benzyl-1,3,4-trioxo-3a,6a-dihydrocyclopenta[c]pyrrol-5-yl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is LTOFDCBAHKAVQZ-RTBURBONSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-14-7-9-17(10-8-14)30(28,29)23-12-16-11-18-19(20(16)25)22(27)24(21(18)26)13-15-5-3-2-4-6-15/h2-11,18-19,23H,12-13H2,1H3/t18-,19-/m1/s1.
What are the key properties of N-[[(3aR,6aR)-2-benzyl-1,3,4-trioxo-3a,6a-dihydrocyclopenta[c]pyrrol-5-yl]methyl]-4-methylbenzenesulfonamide?
N-[[(3aR,6aR)-2-benzyl-1,3,4-trioxo-3a,6a-dihydrocyclopenta[c]pyrrol-5-yl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 424.48 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3aR,6aR)-2-benzyl-1,3,4-trioxo-3a,6a-dihydrocyclopenta[c]pyrrol-5-yl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 177437471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).