(2S,3S)-2,3-diphenyl-1,4-bis[(2,4,6-trimethylphenyl)sulfonyl]-1,4-diazepan-6-one

C35H38N2O5S2 — CID 11093403

IUPAC(2S,3S)-2,3-diphenyl-1,4-bis[(2,4,6-trimethylphenyl)sulfonyl]-1,4-diazepan-6-one
SMILESCc1cc(C)c(S(=O)(=O)N2CC(=O)CN(S(=O)(=O)c3c(C)cc(C)cc3C)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)c(C)c1
InChIInChI=1S/C35H38N2O5S2/c1-23-17-25(3)34(26(4)18-23)43(39,40)36-21-31(38)22-37(44(41,42)35-27(5)19-24(2)20-28(35)6)33(30-15-11-8-12-16-30)32(36)29-13-9-7-10-14-29/h7-20,32-33H,21-22H2,1-6H3/t32-,33-/m0/s1
InChIKeyPZUGNGNQWQPQNE-LQJZCPKCSA-N
MW630.83 g/mol
LogP6.28
Rot. Bonds6

About (2S,3S)-2,3-diphenyl-1,4-bis[(2,4,6-trimethylphenyl)sulfonyl]-1,4-diazepan-6-one

(2S,3S)-2,3-diphenyl-1,4-bis[(2,4,6-trimethylphenyl)sulfonyl]-1,4-diazepan-6-one (PubChem CID 11093403) has the molecular formula C35H38N2O5S2 and a molecular weight of 630.83 g/mol. Its IUPAC name is (2S,3S)-2,3-diphenyl-1,4-bis[(2,4,6-trimethylphenyl)sulfonyl]-1,4-diazepan-6-one.

Molecular Properties

Compound Name(2S,3S)-2,3-diphenyl-1,4-bis[(2,4,6-trimethylphenyl)sulfonyl]-1,4-diazepan-6-one
PubChem CID11093403
Molecular FormulaC35H38N2O5S2
Molecular Weight630.83 g/mol
Exact Mass630.22
IUPAC Name(2S,3S)-2,3-diphenyl-1,4-bis[(2,4,6-trimethylphenyl)sulfonyl]-1,4-diazepan-6-one
SMILESCc1cc(C)c(S(=O)(=O)N2CC(=O)CN(S(=O)(=O)c3c(C)cc(C)cc3C)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)c(C)c1
InChIInChI=1S/C35H38N2O5S2/c1-23-17-25(3)34(26(4)18-23)43(39,40)36-21-31(38)22-37(44(41,42)35-27(5)19-24(2)20-28(35)6)33(30-15-11-8-12-16-30)32(36)29-13-9-7-10-14-29/h7-20,32-33H,21-22H2,1-6H3/t32-,33-/m0/s1
InChIKeyPZUGNGNQWQPQNE-LQJZCPKCSA-N
XLogP6.28
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.83
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,3S)-2,3-diphenyl-1,4-bis[(2,4,6-trimethylphenyl)sulfonyl]-1,4-diazepan-6-one with MolForge

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Related Compounds

(2S)-1-(benzenesulfonyl)-2-phenyl-3-(2,4,6-trimethylphenyl)sulfonylimidazolidine
CID 1036909
(2S,4S,5R)-5-methyl-4-phenyl-3-(2,4,6-trimethylphenyl)sulfonyloxathiazolidine 2-oxide
CID 69475883
(3S)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935078
1-(2,4,6-trimethylphenyl)sulfonylpyrrolidin-3-one
CID 82134022
1-(2-chlorophenyl)sulfonyl-4-(2,4,6-trimethylphenyl)sulfonylpiperazine
CID 26945213
(2R,3S)-4-methylidene-1-(4-methylphenyl)sulfonyl-2,3-diphenylpyrrolidine
CID 131848674
(3S,3aS,9S,9aR)-4-methylidene-9-phenyl-3-propan-2-yl-2-(2,4,6-trimethylphenyl)sulfonyl-3,3a,9,9a-tetrahydro-1H-benzo[f]isoindole
CID 101255729
1-benzyl-2,6-dimethyl-4-(2,4,6-trimethylphenyl)sulfonylpiperazine
CID 110657731
(4R)-3-(2,4,6-trimethylphenyl)sulfonyl-1,3-thiazolidine-4-carboxylic acid
CID 53211332
1-(benzenesulfonyl)-5-(4-methylphenyl)pyrrolidin-3-one
CID 102590772
N-[(2-methylphenyl)methyl]-1-(2,4,6-trimethylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 46517881
(2S,4R)-2-(1-phenylethenyl)-4-propan-2-yl-1-(2,4,6-trimethylphenyl)sulfonylazetidine
CID 11003510

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-diphenyl-1,4-bis[(2,4,6-trimethylphenyl)sulfonyl]-1,4-diazepan-6-one?
The IUPAC name of (2S,3S)-2,3-diphenyl-1,4-bis[(2,4,6-trimethylphenyl)sulfonyl]-1,4-diazepan-6-one (CID 11093403) is (2S,3S)-2,3-diphenyl-1,4-bis[(2,4,6-trimethylphenyl)sulfonyl]-1,4-diazepan-6-one.
What is the SMILES notation for (2S,3S)-2,3-diphenyl-1,4-bis[(2,4,6-trimethylphenyl)sulfonyl]-1,4-diazepan-6-one?
The canonical SMILES for (2S,3S)-2,3-diphenyl-1,4-bis[(2,4,6-trimethylphenyl)sulfonyl]-1,4-diazepan-6-one is Cc1cc(C)c(S(=O)(=O)N2CC(=O)CN(S(=O)(=O)c3c(C)cc(C)cc3C)[C@@H](c3ccccc3)[C@@H]2c2ccccc2)c(C)c1.
What is the InChIKey of (2S,3S)-2,3-diphenyl-1,4-bis[(2,4,6-trimethylphenyl)sulfonyl]-1,4-diazepan-6-one?
The InChIKey is PZUGNGNQWQPQNE-LQJZCPKCSA-N. The full InChI is InChI=1S/C35H38N2O5S2/c1-23-17-25(3)34(26(4)18-23)43(39,40)36-21-31(38)22-37(44(41,42)35-27(5)19-24(2)20-28(35)6)33(30-15-11-8-12-16-30)32(36)29-13-9-7-10-14-29/h7-20,32-33H,21-22H2,1-6H3/t32-,33-/m0/s1.
What are the key properties of (2S,3S)-2,3-diphenyl-1,4-bis[(2,4,6-trimethylphenyl)sulfonyl]-1,4-diazepan-6-one?
(2S,3S)-2,3-diphenyl-1,4-bis[(2,4,6-trimethylphenyl)sulfonyl]-1,4-diazepan-6-one has a molecular weight of 630.83 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-diphenyl-1,4-bis[(2,4,6-trimethylphenyl)sulfonyl]-1,4-diazepan-6-one is sourced from PubChem (CID 11093403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).