(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

C24H22N4O4S3 — CID 90266902

IUPAC(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
SMILESCN1C(=O)[C@@]2(S)C[C@]3(c4cc[nH]c4)c4ccccc4N(S(=O)(=O)c4ccccc4)[C@@H]3N2C(=O)[C@@H]1S
InChIInChI=1S/C24H22N4O4S3/c1-26-20(33)19(29)27-21-23(15-11-12-25-13-15,14-24(27,34)22(26)30)17-9-5-6-10-18(17)28(21)35(31,32)16-7-3-2-4-8-16/h2-13,20-21,25,33-34H,14H2,1H3/t20-,21-,23-,24-/m0/s1
InChIKeyRZHQTQHQPUFGJL-WMIMKTLMSA-N
MW526.67 g/mol
LogP2.42
Rot. Bonds3

About (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

(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 (PubChem CID 90266902) has the molecular formula C24H22N4O4S3 and a molecular weight of 526.67 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90266902
Molecular FormulaC24H22N4O4S3
Molecular Weight526.67 g/mol
Exact Mass526.08
IUPAC Name(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
SMILESCN1C(=O)[C@@]2(S)C[C@]3(c4cc[nH]c4)c4ccccc4N(S(=O)(=O)c4ccccc4)[C@@H]3N2C(=O)[C@@H]1S
InChIInChI=1S/C24H22N4O4S3/c1-26-20(33)19(29)27-21-23(15-11-12-25-13-15,14-24(27,34)22(26)30)17-9-5-6-10-18(17)28(21)35(31,32)16-7-3-2-4-8-16/h2-13,20-21,25,33-34H,14H2,1H3/t20-,21-,23-,24-/m0/s1
InChIKeyRZHQTQHQPUFGJL-WMIMKTLMSA-N
XLogP2.42
TPSA93.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 52.42
H-Bond Donors ≤ 53
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-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(=O)[C@@]2(S)C[C@]3(c4cc[nH]c4)c4ccccc4N(S(=O)(=O)c4ccccc4)[C@@H]3N2C(=O)[C@@H]1S.
What is the InChIKey of (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?
The InChIKey is RZHQTQHQPUFGJL-WMIMKTLMSA-N. The full InChI is InChI=1S/C24H22N4O4S3/c1-26-20(33)19(29)27-21-23(15-11-12-25-13-15,14-24(27,34)22(26)30)17-9-5-6-10-18(17)28(21)35(31,32)16-7-3-2-4-8-16/h2-13,20-21,25,33-34H,14H2,1H3/t20-,21-,23-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 526.67 g/mol, XLogP of 2.42, 3 rotatable bonds, 3 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-(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 is sourced from PubChem (CID 90266902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).