5-[1-(benzenesulfonyl)indol-3-yl]-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine

C31H28N2O4S2 — CID 50916769

IUPAC5-[1-(benzenesulfonyl)indol-3-yl]-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine
SMILESCc1ccc(S(=O)(=O)N2CCC(c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)c3ccccc3C2)cc1
InChIInChI=1S/C31H28N2O4S2/c1-23-15-17-26(18-16-23)38(34,35)32-20-19-28(27-12-6-5-9-24(27)21-32)30-22-33(31-14-8-7-13-29(30)31)39(36,37)25-10-3-2-4-11-25/h2-18,22,28H,19-21H2,1H3
InChIKeyOZPUNJKTCFRDSQ-UHFFFAOYSA-N
MW556.71 g/mol
LogP5.91
Rot. Bonds5

About 5-[1-(benzenesulfonyl)indol-3-yl]-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine

5-[1-(benzenesulfonyl)indol-3-yl]-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 50916769) has the molecular formula C31H28N2O4S2 and a molecular weight of 556.71 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)indol-3-yl]-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)indol-3-yl]-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID50916769
Molecular FormulaC31H28N2O4S2
Molecular Weight556.71 g/mol
Exact Mass556.15
IUPAC Name5-[1-(benzenesulfonyl)indol-3-yl]-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine
SMILESCc1ccc(S(=O)(=O)N2CCC(c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)c3ccccc3C2)cc1
InChIInChI=1S/C31H28N2O4S2/c1-23-15-17-26(18-16-23)38(34,35)32-20-19-28(27-12-6-5-9-24(27)21-32)30-22-33(31-14-8-7-13-29(30)31)39(36,37)25-10-3-2-4-11-25/h2-18,22,28H,19-21H2,1H3
InChIKeyOZPUNJKTCFRDSQ-UHFFFAOYSA-N
XLogP5.91
TPSA76.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine
CID 50916592
(1R,3R)-N-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2,3-dihydro-1H-inden-1-amine
CID 68910845
1-(4-methylphenyl)sulfonyl-3-piperidin-4-ylindole
CID 58017354
1-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)indole
CID 101221610
methyl (3S)-5-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-oxooxolane-3-carboxylate
CID 135028350
1-(4-methylphenyl)sulfonyl-3-[(1R)-1-(4-methylpiperazin-1-yl)ethyl]indole
CID 66852552
1-(4-methylphenyl)sulfonyl-3-[1-(4-methylpiperazin-1-yl)ethyl]indole
CID 69186511
1-(benzenesulfonyl)-3-(1,3-dithian-2-yl)indole
CID 15711202
1-[[1-(4-methylphenyl)sulfonylindol-3-yl]methyl]pyrrolidin-3-ol
CID 22091407
1-(4-methylphenyl)sulfonyl-3-(piperazin-1-ylmethyl)indole;hydrochloride
CID 175183696
cis-(2R,4S)-4-ethenyl-2-[1-(4-methylphenyl)sulfonylindol-3-yl]cyclopentane-1,1,3,3-tetracarbonitrile
CID 135062781
(3aR,4S,9bS)-4-[1-(benzenesulfonyl)indol-3-yl]-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 101076866

Frequently Asked Questions

What is the IUPAC name of 5-[1-(benzenesulfonyl)indol-3-yl]-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 5-[1-(benzenesulfonyl)indol-3-yl]-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine (CID 50916769) is 5-[1-(benzenesulfonyl)indol-3-yl]-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 5-[1-(benzenesulfonyl)indol-3-yl]-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 5-[1-(benzenesulfonyl)indol-3-yl]-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine is Cc1ccc(S(=O)(=O)N2CCC(c3cn(S(=O)(=O)c4ccccc4)c4ccccc34)c3ccccc3C2)cc1.
What is the InChIKey of 5-[1-(benzenesulfonyl)indol-3-yl]-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is OZPUNJKTCFRDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O4S2/c1-23-15-17-26(18-16-23)38(34,35)32-20-19-28(27-12-6-5-9-24(27)21-32)30-22-33(31-14-8-7-13-29(30)31)39(36,37)25-10-3-2-4-11-25/h2-18,22,28H,19-21H2,1H3.
What are the key properties of 5-[1-(benzenesulfonyl)indol-3-yl]-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine?
5-[1-(benzenesulfonyl)indol-3-yl]-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 556.71 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)indol-3-yl]-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 50916769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).