[11-chloro-14-(4-methylphenyl)sulfonyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepin-8-yl]-phenylmethanone

C30H26ClN3O3S — CID 132582644

IUPAC[11-chloro-14-(4-methylphenyl)sulfonyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepin-8-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3CN(C(=O)c3ccccc3)N3CCc4ccccc4C32)cc1
InChIInChI=1S/C30H26ClN3O3S/c1-21-11-14-26(15-12-21)38(36,37)34-28-16-13-25(31)19-24(28)20-33(30(35)23-8-3-2-4-9-23)32-18-17-22-7-5-6-10-27(22)29(32)34/h2-16,19,29H,17-18,20H2,1H3
InChIKeyGSMYRTYKXMYRNZ-UHFFFAOYSA-N
MW544.08 g/mol
LogP5.97
Rot. Bonds3

About [11-chloro-14-(4-methylphenyl)sulfonyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepin-8-yl]-phenylmethanone

[11-chloro-14-(4-methylphenyl)sulfonyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepin-8-yl]-phenylmethanone (PubChem CID 132582644) has the molecular formula C30H26ClN3O3S and a molecular weight of 544.08 g/mol. Its IUPAC name is [11-chloro-14-(4-methylphenyl)sulfonyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepin-8-yl]-phenylmethanone.

Molecular Properties

Compound Name[11-chloro-14-(4-methylphenyl)sulfonyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepin-8-yl]-phenylmethanone
PubChem CID132582644
Molecular FormulaC30H26ClN3O3S
Molecular Weight544.08 g/mol
Exact Mass543.14
IUPAC Name[11-chloro-14-(4-methylphenyl)sulfonyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepin-8-yl]-phenylmethanone
SMILESCc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3CN(C(=O)c3ccccc3)N3CCc4ccccc4C32)cc1
InChIInChI=1S/C30H26ClN3O3S/c1-21-11-14-26(15-12-21)38(36,37)34-28-16-13-25(31)19-24(28)20-33(30(35)23-8-3-2-4-9-23)32-18-17-22-7-5-6-10-27(22)29(32)34/h2-16,19,29H,17-18,20H2,1H3
InChIKeyGSMYRTYKXMYRNZ-UHFFFAOYSA-N
XLogP5.97
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.08
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 138972942
N-(5-chloro-2-phenoxyphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxamide
CID 100766221
2-chloro-5-(4-methylphenyl)sulfonyl-6H-phenanthridine
CID 56927367
methyl (1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-1,6,7,11b-tetrahydropyridazino[6,1-a]isoquinoline-2-carboxylate
CID 122375017
N-(1-benzoyl-2,3-dihydroindol-5-yl)-4-methylbenzenesulfonamide
CID 112506160
methyl 2-(4-methylphenyl)sulfonyl-3-oxo-4,5-dihydro-1H-2-benzazepine-1-carboxylate
CID 10738101
(1S,10bR)-3-benzoyl-1-(4-methylphenyl)-1,5,6,10b-tetrahydropyrazolo[5,1-a]isoquinolin-2-one
CID 132933854
4-(6-chloro-3,4-dihydro-2H-quinoline-1-carbonyl)-N-methyl-N-phenylbenzenesulfonamide
CID 39137440
(1R,11bR)-4-(4-methylphenyl)sulfonyl-1-phenyl-2,6,7,11b-tetrahydro-1H-pyridazino[6,1-a]isoquinolin-3-one
CID 91826608
phenacyl 2-[(1S)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 2391797
[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 92767919
(1R,9R)-17-ethyl-8,16-bis-(4-methylphenyl)sulfonyl-8,16,17-triazatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
CID 6602036

Frequently Asked Questions

What is the IUPAC name of [11-chloro-14-(4-methylphenyl)sulfonyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepin-8-yl]-phenylmethanone?
The IUPAC name of [11-chloro-14-(4-methylphenyl)sulfonyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepin-8-yl]-phenylmethanone (CID 132582644) is [11-chloro-14-(4-methylphenyl)sulfonyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepin-8-yl]-phenylmethanone.
What is the SMILES notation for [11-chloro-14-(4-methylphenyl)sulfonyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepin-8-yl]-phenylmethanone?
The canonical SMILES for [11-chloro-14-(4-methylphenyl)sulfonyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepin-8-yl]-phenylmethanone is Cc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3CN(C(=O)c3ccccc3)N3CCc4ccccc4C32)cc1.
What is the InChIKey of [11-chloro-14-(4-methylphenyl)sulfonyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepin-8-yl]-phenylmethanone?
The InChIKey is GSMYRTYKXMYRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O3S/c1-21-11-14-26(15-12-21)38(36,37)34-28-16-13-25(31)19-24(28)20-33(30(35)23-8-3-2-4-9-23)32-18-17-22-7-5-6-10-27(22)29(32)34/h2-16,19,29H,17-18,20H2,1H3.
What are the key properties of [11-chloro-14-(4-methylphenyl)sulfonyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepin-8-yl]-phenylmethanone?
[11-chloro-14-(4-methylphenyl)sulfonyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepin-8-yl]-phenylmethanone has a molecular weight of 544.08 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [11-chloro-14-(4-methylphenyl)sulfonyl-5,6,9,14a-tetrahydroisoquinolino[1,2-b][1,3,4]benzotriazepin-8-yl]-phenylmethanone is sourced from PubChem (CID 132582644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).