(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

C30H28N6O4S3 — CID 158503300

IUPAC(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
SMILESCc1ccc([C@]23C[C@@]45SS[C@@H](C(=O)N4[C@H]2N(S(=O)(=O)c2ccccc2)c2ccccc23)N(CCCCN=[N+]=[N-])C5=O)cc1
InChIInChI=1S/C30H28N6O4S3/c1-20-13-15-21(16-14-20)29-19-30-28(38)34(18-8-7-17-32-33-31)26(41-42-30)25(37)35(30)27(29)36(24-12-6-5-11-23(24)29)43(39,40)22-9-3-2-4-10-22/h2-6,9-16,26-27H,7-8,17-19H2,1H3/t26-,27-,29-,30-/m0/s1
InChIKeyNFBHUICUGQLNGU-ZHTHUIBPSA-N
MW632.79 g/mol
LogP5.40
Rot. Bonds8

About (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

(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 (PubChem CID 158503300) has the molecular formula C30H28N6O4S3 and a molecular weight of 632.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158503300
Molecular FormulaC30H28N6O4S3
Molecular Weight632.79 g/mol
Exact Mass632.13
IUPAC Name(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
SMILESCc1ccc([C@]23C[C@@]45SS[C@@H](C(=O)N4[C@H]2N(S(=O)(=O)c2ccccc2)c2ccccc23)N(CCCCN=[N+]=[N-])C5=O)cc1
InChIInChI=1S/C30H28N6O4S3/c1-20-13-15-21(16-14-20)29-19-30-28(38)34(18-8-7-17-32-33-31)26(41-42-30)25(37)35(30)27(29)36(24-12-6-5-11-23(24)29)43(39,40)22-9-3-2-4-10-22/h2-6,9-16,26-27H,7-8,17-19H2,1H3/t26-,27-,29-,30-/m0/s1
InChIKeyNFBHUICUGQLNGU-ZHTHUIBPSA-N
XLogP5.40
TPSA126.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.79
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc([C@]23C[C@@]45SS[C@@H](C(=O)N4[C@H]2N(S(=O)(=O)c2ccccc2)c2ccccc23)N(CCCCN=[N+]=[N-])C5=O)cc1.
What is the InChIKey of (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?
The InChIKey is NFBHUICUGQLNGU-ZHTHUIBPSA-N. The full InChI is InChI=1S/C30H28N6O4S3/c1-20-13-15-21(16-14-20)29-19-30-28(38)34(18-8-7-17-32-33-31)26(41-42-30)25(37)35(30)27(29)36(24-12-6-5-11-23(24)29)43(39,40)22-9-3-2-4-10-22/h2-6,9-16,26-27H,7-8,17-19H2,1H3/t26-,27-,29-,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 632.79 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158503300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).