6-(benzenesulfonyl)-8-chloro-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepine

C19H17ClN2O2S — CID 118099866

IUPAC6-(benzenesulfonyl)-8-chloro-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepine
SMILESCC1=NCC2=C1c1ccc(Cl)cc1N(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C19H17ClN2O2S/c1-13-19-14(12-21-13)9-10-22(18-11-15(20)7-8-17(18)19)25(23,24)16-5-3-2-4-6-16/h2-8,11H,9-10,12H2,1H3
InChIKeyPGXMIRJEPOXEAR-UHFFFAOYSA-N
MW372.88 g/mol
LogP4.17
Rot. Bonds2

About 6-(benzenesulfonyl)-8-chloro-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepine

6-(benzenesulfonyl)-8-chloro-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepine (PubChem CID 118099866) has the molecular formula C19H17ClN2O2S and a molecular weight of 372.88 g/mol. Its IUPAC name is 6-(benzenesulfonyl)-8-chloro-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepine.

Molecular Properties

Compound Name6-(benzenesulfonyl)-8-chloro-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepine
PubChem CID118099866
Molecular FormulaC19H17ClN2O2S
Molecular Weight372.88 g/mol
Exact Mass372.07
IUPAC Name6-(benzenesulfonyl)-8-chloro-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepine
SMILESCC1=NCC2=C1c1ccc(Cl)cc1N(S(=O)(=O)c1ccccc1)CC2
InChIInChI=1S/C19H17ClN2O2S/c1-13-19-14(12-21-13)9-10-22(18-11-15(20)7-8-17(18)19)25(23,24)16-5-3-2-4-6-16/h2-8,11H,9-10,12H2,1H3
InChIKeyPGXMIRJEPOXEAR-UHFFFAOYSA-N
XLogP4.17
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-(benzenesulfonyl)-8-chloro-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepine with MolForge

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Related Compounds

4,9-dichloro-7-(4-methylphenyl)sulfonyl-2-phenyl-5,6-dihydropyrimido[5,4-d][1]benzazepine
CID 139226330
5-amino-8-chloro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepine-4-carbonitrile
CID 139226325
1-(benzenesulfonyl)-5-methyl-2,3-dihydroindole
CID 110713907
1-(benzenesulfonyl)-6-chloro-3,4-dihydro-2H-quinolin-4-ol
CID 110636408
methyl 8-chloro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate
CID 12646133
2-chloro-5-(4-methylphenyl)sulfonyl-6H-phenanthridine
CID 56927367
2-[1-(benzenesulfonyl)-2,3-dihydroindol-5-yl]propanal
CID 174519680
1-(benzenesulfonyl)-5-iodo-2,3-dihydropyrrolo[2,3-b]pyridine
CID 67961663
1-(benzenesulfonyl)-2,3-dihydropyrrolo[3,2-c]pyridine
CID 86768717
1-(3-methylphenyl)sulfonyl-2,3-dihydroindole
CID 5010201
1-(benzenesulfonyl)-2,3-dihydroindol-5-amine
CID 16642564
[1,4-bis(benzenesulfonyl)-7-chloro-2,3-dihydroquinoxalin-2-yl]methyl-tri(propan-2-yl)silane
CID 101388216

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonyl)-8-chloro-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepine?
The IUPAC name of 6-(benzenesulfonyl)-8-chloro-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepine (CID 118099866) is 6-(benzenesulfonyl)-8-chloro-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepine.
What is the SMILES notation for 6-(benzenesulfonyl)-8-chloro-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepine?
The canonical SMILES for 6-(benzenesulfonyl)-8-chloro-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepine is CC1=NCC2=C1c1ccc(Cl)cc1N(S(=O)(=O)c1ccccc1)CC2.
What is the InChIKey of 6-(benzenesulfonyl)-8-chloro-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepine?
The InChIKey is PGXMIRJEPOXEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2S/c1-13-19-14(12-21-13)9-10-22(18-11-15(20)7-8-17(18)19)25(23,24)16-5-3-2-4-6-16/h2-8,11H,9-10,12H2,1H3.
What are the key properties of 6-(benzenesulfonyl)-8-chloro-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepine?
6-(benzenesulfonyl)-8-chloro-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepine has a molecular weight of 372.88 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonyl)-8-chloro-1-methyl-4,5-dihydro-3H-pyrrolo[3,4-d][1]benzazepine is sourced from PubChem (CID 118099866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).