(1R,8S,9R,13S)-1-methyl-14-(4-methylphenyl)sulfonyl-11-phenyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione

C26H22N2O4S — CID 139049719

IUPAC(1R,8S,9R,13S)-1-methyl-14-(4-methylphenyl)sulfonyl-11-phenyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3c4ccccc4[C@@]2(C)[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]32)cc1
InChIInChI=1S/C26H22N2O4S/c1-16-12-14-18(15-13-16)33(31,32)28-23-19-10-6-7-11-20(19)26(28,2)22-21(23)24(29)27(25(22)30)17-8-4-3-5-9-17/h3-15,21-23H,1-2H3/t21-,22-,23-,26+/m1/s1
InChIKeyIZYMYTQKNHGICO-FCBCXNLDSA-N
MW458.54 g/mol
LogP3.78
Rot. Bonds3

About (1R,8S,9R,13S)-1-methyl-14-(4-methylphenyl)sulfonyl-11-phenyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione

(1R,8S,9R,13S)-1-methyl-14-(4-methylphenyl)sulfonyl-11-phenyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione (PubChem CID 139049719) has the molecular formula C26H22N2O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is (1R,8S,9R,13S)-1-methyl-14-(4-methylphenyl)sulfonyl-11-phenyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione.

Molecular Properties

Compound Name(1R,8S,9R,13S)-1-methyl-14-(4-methylphenyl)sulfonyl-11-phenyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
PubChem CID139049719
Molecular FormulaC26H22N2O4S
Molecular Weight458.54 g/mol
Exact Mass458.13
IUPAC Name(1R,8S,9R,13S)-1-methyl-14-(4-methylphenyl)sulfonyl-11-phenyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3c4ccccc4[C@@]2(C)[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]32)cc1
InChIInChI=1S/C26H22N2O4S/c1-16-12-14-18(15-13-16)33(31,32)28-23-19-10-6-7-11-20(19)26(28,2)22-21(23)24(29)27(25(22)30)17-8-4-3-5-9-17/h3-15,21-23H,1-2H3/t21-,22-,23-,26+/m1/s1
InChIKeyIZYMYTQKNHGICO-FCBCXNLDSA-N
XLogP3.78
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6S,7S,8R,10S)-9-(4-methylphenyl)sulfonyl-4-phenyl-4,9-diazatetracyclo[5.3.1.02,6.08,10]undecane-3,5-dione
CID 11407172
(15R,19R)-17-(4-methylphenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 7045460
(15R,19S)-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1375546
(1R,2S,6S,7S,8S,11S)-9-(4-methylphenyl)sulfonyl-4-phenyl-4,9-diazatetracyclo[5.4.2.02,6.08,11]tridec-12-ene-3,5-dione
CID 124806128
(1S,6S,6aS,9aR,9bR)-2-(4-methylphenyl)sulfonyl-1,4,6,8-tetraphenyl-6,6a,9a,9b-tetrahydro-1H-pyrrolo[3,4-f]quinazoline-3,7,9-trione
CID 11082952
(15R,19R)-17-(4-methylphenyl)-1-[(Z)-(phenylhydrazinylidene)methyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126183355
(15R,19R)-1-[(4-hydroxyphenyl)iminomethyl]-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 26442681
(15R,19S)-1-[(4-hydroxyphenyl)iminomethyl]-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 6558869
(3R,3aS,6aR)-3-(2-methylphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7559997
(3S,3aR,6aR)-3-(2-methylphenyl)-5-(4-methylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7559998
5,5-dimethyl-3-(4-methylphenyl)sulfonyl-1-phenyl-1,2-dihydro-3-benzazepin-4-one
CID 155907249
(3R,3aR,6aS)-5-(4-methylphenyl)-3-(2-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98177934

Frequently Asked Questions

What is the IUPAC name of (1R,8S,9R,13S)-1-methyl-14-(4-methylphenyl)sulfonyl-11-phenyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?
The IUPAC name of (1R,8S,9R,13S)-1-methyl-14-(4-methylphenyl)sulfonyl-11-phenyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione (CID 139049719) is (1R,8S,9R,13S)-1-methyl-14-(4-methylphenyl)sulfonyl-11-phenyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione.
What is the SMILES notation for (1R,8S,9R,13S)-1-methyl-14-(4-methylphenyl)sulfonyl-11-phenyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?
The canonical SMILES for (1R,8S,9R,13S)-1-methyl-14-(4-methylphenyl)sulfonyl-11-phenyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione is Cc1ccc(S(=O)(=O)N2[C@@H]3c4ccccc4[C@@]2(C)[C@H]2C(=O)N(c4ccccc4)C(=O)[C@@H]32)cc1.
What is the InChIKey of (1R,8S,9R,13S)-1-methyl-14-(4-methylphenyl)sulfonyl-11-phenyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?
The InChIKey is IZYMYTQKNHGICO-FCBCXNLDSA-N. The full InChI is InChI=1S/C26H22N2O4S/c1-16-12-14-18(15-13-16)33(31,32)28-23-19-10-6-7-11-20(19)26(28,2)22-21(23)24(29)27(25(22)30)17-8-4-3-5-9-17/h3-15,21-23H,1-2H3/t21-,22-,23-,26+/m1/s1.
What are the key properties of (1R,8S,9R,13S)-1-methyl-14-(4-methylphenyl)sulfonyl-11-phenyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione?
(1R,8S,9R,13S)-1-methyl-14-(4-methylphenyl)sulfonyl-11-phenyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione has a molecular weight of 458.54 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,9R,13S)-1-methyl-14-(4-methylphenyl)sulfonyl-11-phenyl-11,14-diazatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione is sourced from PubChem (CID 139049719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).