(1S,4S,7S,9S)-16-(benzenesulfonyl)-5-methyl-9-(4-methylphenyl)-4,7-bis(sulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

C27H25N3O4S3 — CID 90264324

IUPAC(1S,4S,7S,9S)-16-(benzenesulfonyl)-5-methyl-9-(4-methylphenyl)-4,7-bis(sulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESCc1ccc([C@]23C[C@]4(S)C(=O)N(C)[C@@H](S)C(=O)N4[C@H]2N(S(=O)(=O)c2ccccc2)c2ccccc23)cc1
InChIInChI=1S/C27H25N3O4S3/c1-17-12-14-18(15-13-17)26-16-27(36)25(32)28(2)23(35)22(31)29(27)24(26)30(21-11-7-6-10-20(21)26)37(33,34)19-8-4-3-5-9-19/h3-15,23-24,35-36H,16H2,1-2H3/t23-,24-,26-,27-/m0/s1
InChIKeyLSPKVNRHHUUBLK-DROSFRCNSA-N
MW551.72 g/mol
LogP3.40
Rot. Bonds3

About (1S,4S,7S,9S)-16-(benzenesulfonyl)-5-methyl-9-(4-methylphenyl)-4,7-bis(sulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

(1S,4S,7S,9S)-16-(benzenesulfonyl)-5-methyl-9-(4-methylphenyl)-4,7-bis(sulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (PubChem CID 90264324) has the molecular formula C27H25N3O4S3 and a molecular weight of 551.72 g/mol. Its IUPAC name is (1S,4S,7S,9S)-16-(benzenesulfonyl)-5-methyl-9-(4-methylphenyl)-4,7-bis(sulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.

Molecular Properties

Compound Name(1S,4S,7S,9S)-16-(benzenesulfonyl)-5-methyl-9-(4-methylphenyl)-4,7-bis(sulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
PubChem CID90264324
Molecular FormulaC27H25N3O4S3
Molecular Weight551.72 g/mol
Exact Mass551.10
IUPAC Name(1S,4S,7S,9S)-16-(benzenesulfonyl)-5-methyl-9-(4-methylphenyl)-4,7-bis(sulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESCc1ccc([C@]23C[C@]4(S)C(=O)N(C)[C@@H](S)C(=O)N4[C@H]2N(S(=O)(=O)c2ccccc2)c2ccccc23)cc1
InChIInChI=1S/C27H25N3O4S3/c1-17-12-14-18(15-13-17)26-16-27(36)25(32)28(2)23(35)22(31)29(27)24(26)30(21-11-7-6-10-20(21)26)37(33,34)19-8-4-3-5-9-19/h3-15,23-24,35-36H,16H2,1-2H3/t23-,24-,26-,27-/m0/s1
InChIKeyLSPKVNRHHUUBLK-DROSFRCNSA-N
XLogP3.40
TPSA78.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.72
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1S,4S,7S,9S)-16-(benzenesulfonyl)-5-methyl-9-(4-methylphenyl)-4,7-bis(sulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione with MolForge

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Related Compounds

(1S,4S,7S,9S)-16-(benzenesulfonyl)-5-methyl-9-(1H-pyrrol-3-yl)-4,7-bis(sulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 90266902
(1S,4S,7S,9S)-16-(benzenesulfonyl)-9-fluoro-5-methyl-4,7-bis(sulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 90264322
(1S,3S,11S,14S)-18-(4-azidobutyl)-10-(benzenesulfonyl)-3-(4-methylphenyl)-15,16-dithia-10,12,18-triazapentacyclo[12.2.2.01,12.03,11.04,9]octadeca-4,6,8-triene-13,17-dione
CID 158503300
(1S,4S,7R,9S)-9-[4-(3-azidopropoxy)phenyl]-16-(benzenesulfonyl)-4,5,7-trimethyl-4-sulfanyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 155380772
(1S,2S,10S,11S)-21,24-dimethyl-3,12-bis-(4-methylphenyl)sulfonyl-3,12,21,24-tetrazahexacyclo[9.7.3.32,10.01,10.04,9.013,18]tetracosa-4,6,8,13,15,17-hexaene
CID 177392311
(1S,7S,9S)-16-(benzenesulfonyl)-9-[4-(3-hydroxypropoxy)phenyl]-5-methyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 155647884
tert-butyl 3-[(1S,4S,7R,9S)-16-(benzenesulfonyl)-4,5,7-trimethyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]indole-1-carboxylate
CID 161488366
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CID 101007357
(1S,4S,7S,9R)-16-(benzenesulfonyl)-9-[(1S,4S,7S,9R)-16-(benzenesulfonyl)-4-benzyl-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-benzyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 23640943
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CID 132969567
(6aR,11bR)-7-methyl-3-(4-methylphenyl)sulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one
CID 138973907

Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S,9S)-16-(benzenesulfonyl)-5-methyl-9-(4-methylphenyl)-4,7-bis(sulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The IUPAC name of (1S,4S,7S,9S)-16-(benzenesulfonyl)-5-methyl-9-(4-methylphenyl)-4,7-bis(sulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (CID 90264324) is (1S,4S,7S,9S)-16-(benzenesulfonyl)-5-methyl-9-(4-methylphenyl)-4,7-bis(sulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.
What is the SMILES notation for (1S,4S,7S,9S)-16-(benzenesulfonyl)-5-methyl-9-(4-methylphenyl)-4,7-bis(sulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The canonical SMILES for (1S,4S,7S,9S)-16-(benzenesulfonyl)-5-methyl-9-(4-methylphenyl)-4,7-bis(sulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is Cc1ccc([C@]23C[C@]4(S)C(=O)N(C)[C@@H](S)C(=O)N4[C@H]2N(S(=O)(=O)c2ccccc2)c2ccccc23)cc1.
What is the InChIKey of (1S,4S,7S,9S)-16-(benzenesulfonyl)-5-methyl-9-(4-methylphenyl)-4,7-bis(sulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The InChIKey is LSPKVNRHHUUBLK-DROSFRCNSA-N. The full InChI is InChI=1S/C27H25N3O4S3/c1-17-12-14-18(15-13-17)26-16-27(36)25(32)28(2)23(35)22(31)29(27)24(26)30(21-11-7-6-10-20(21)26)37(33,34)19-8-4-3-5-9-19/h3-15,23-24,35-36H,16H2,1-2H3/t23-,24-,26-,27-/m0/s1.
What are the key properties of (1S,4S,7S,9S)-16-(benzenesulfonyl)-5-methyl-9-(4-methylphenyl)-4,7-bis(sulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
(1S,4S,7S,9S)-16-(benzenesulfonyl)-5-methyl-9-(4-methylphenyl)-4,7-bis(sulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione has a molecular weight of 551.72 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7S,9S)-16-(benzenesulfonyl)-5-methyl-9-(4-methylphenyl)-4,7-bis(sulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is sourced from PubChem (CID 90264324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).