(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

C20H18FN3O4S3 — CID 90264322

IUPAC(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
SMILESCN1C(=O)[C@@]2(S)C[C@]3(F)c4ccccc4N(S(=O)(=O)c4ccccc4)[C@@H]3N2C(=O)[C@@H]1S
InChIInChI=1S/C20H18FN3O4S3/c1-22-16(29)15(25)23-17-19(21,11-20(23,30)18(22)26)13-9-5-6-10-14(13)24(17)31(27,28)12-7-3-2-4-8-12/h2-10,16-17,29-30H,11H2,1H3/t16-,17-,19-,20-/m0/s1
InChIKeyMQIUSNTYPSTVJY-ZULIPRJHSA-N
MW479.58 g/mol
LogP1.97
Rot. Bonds2

About (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

(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 (PubChem CID 90264322) has the molecular formula C20H18FN3O4S3 and a molecular weight of 479.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90264322
Molecular FormulaC20H18FN3O4S3
Molecular Weight479.58 g/mol
Exact Mass479.04
IUPAC Name(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
SMILESCN1C(=O)[C@@]2(S)C[C@]3(F)c4ccccc4N(S(=O)(=O)c4ccccc4)[C@@H]3N2C(=O)[C@@H]1S
InChIInChI=1S/C20H18FN3O4S3/c1-22-16(29)15(25)23-17-19(21,11-20(23,30)18(22)26)13-9-5-6-10-14(13)24(17)31(27,28)12-7-3-2-4-8-12/h2-10,16-17,29-30H,11H2,1H3/t16-,17-,19-,20-/m0/s1
InChIKeyMQIUSNTYPSTVJY-ZULIPRJHSA-N
XLogP1.97
TPSA78.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 51.97
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)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)[C@@]2(S)C[C@]3(F)c4ccccc4N(S(=O)(=O)c4ccccc4)[C@@H]3N2C(=O)[C@@H]1S.
What is the InChIKey of (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?
The InChIKey is MQIUSNTYPSTVJY-ZULIPRJHSA-N. The full InChI is InChI=1S/C20H18FN3O4S3/c1-22-16(29)15(25)23-17-19(21,11-20(23,30)18(22)26)13-9-5-6-10-14(13)24(17)31(27,28)12-7-3-2-4-8-12/h2-10,16-17,29-30H,11H2,1H3/t16-,17-,19-,20-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 479.58 g/mol, XLogP of 1.97, 2 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)-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 is sourced from PubChem (CID 90264322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).