1,3-dimethyl-11-methylidene-5-(4-methylphenyl)sulfonyl-6,12-dihydropyrimido[5,4-c][2]benzazocine-2,4-dione

C23H23N3O4S — CID 134833317

IUPAC1,3-dimethyl-11-methylidene-5-(4-methylphenyl)sulfonyl-6,12-dihydropyrimido[5,4-c][2]benzazocine-2,4-dione
SMILESC=C1Cc2c(c(=O)n(C)c(=O)n2C)N(S(=O)(=O)c2ccc(C)cc2)Cc2ccccc21
InChIInChI=1S/C23H23N3O4S/c1-15-9-11-18(12-10-15)31(29,30)26-14-17-7-5-6-8-19(17)16(2)13-20-21(26)22(27)25(4)23(28)24(20)3/h5-12H,2,13-14H2,1,3-4H3
InChIKeyGNMRYJYDXJOGSK-UHFFFAOYSA-N
MW437.52 g/mol
LogP2.36
Rot. Bonds2

About 1,3-dimethyl-11-methylidene-5-(4-methylphenyl)sulfonyl-6,12-dihydropyrimido[5,4-c][2]benzazocine-2,4-dione

1,3-dimethyl-11-methylidene-5-(4-methylphenyl)sulfonyl-6,12-dihydropyrimido[5,4-c][2]benzazocine-2,4-dione (PubChem CID 134833317) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 1,3-dimethyl-11-methylidene-5-(4-methylphenyl)sulfonyl-6,12-dihydropyrimido[5,4-c][2]benzazocine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-11-methylidene-5-(4-methylphenyl)sulfonyl-6,12-dihydropyrimido[5,4-c][2]benzazocine-2,4-dione
PubChem CID134833317
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name1,3-dimethyl-11-methylidene-5-(4-methylphenyl)sulfonyl-6,12-dihydropyrimido[5,4-c][2]benzazocine-2,4-dione
SMILESC=C1Cc2c(c(=O)n(C)c(=O)n2C)N(S(=O)(=O)c2ccc(C)cc2)Cc2ccccc21
InChIInChI=1S/C23H23N3O4S/c1-15-9-11-18(12-10-15)31(29,30)26-14-17-7-5-6-8-19(17)16(2)13-20-21(26)22(27)25(4)23(28)24(20)3/h5-12H,2,13-14H2,1,3-4H3
InChIKeyGNMRYJYDXJOGSK-UHFFFAOYSA-N
XLogP2.36
TPSA81.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(11Z)-8-methoxy-1,3,11-trimethyl-5-(4-methylphenyl)sulfonyl-6H-pyrimido[5,4-c][2]benzazocine-2,4-dione
CID 134833314
2-chloro-5-(4-methylphenyl)sulfonyl-6H-phenanthridine
CID 56927367
2-(4-methylphenyl)sulfonyl-3,4-dihydroisoquinolin-1-one
CID 11472135
3-methylidene-4-(4-methylphenyl)sulfonyl-5H-1,4-benzoxazepine
CID 25136623
3-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 10956008
13-methyl-11-(4-methylphenyl)sulfonyl-11-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2,4,6,8,12,14-heptaene
CID 102156687
4-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydropyridin-6-one
CID 164898045
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
16-methyl-14-(4-methylphenyl)sulfonyl-3,14-diazapentacyclo[10.6.1.02,10.04,9.015,19]nonadeca-1(19),2(10),4,6,8,11,15,17-octaene
CID 101444566
3-hydroxy-2-(4-methylphenyl)sulfonyl-4H-imidazo[1,5-a]indol-1-one
CID 91898973
4-methylidene-1'-(4-methylphenyl)sulfonylspiro[1,2-dihydronaphthalene-3,2'-aziridine]
CID 15544069
3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole
CID 101186330

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-11-methylidene-5-(4-methylphenyl)sulfonyl-6,12-dihydropyrimido[5,4-c][2]benzazocine-2,4-dione?
The IUPAC name of 1,3-dimethyl-11-methylidene-5-(4-methylphenyl)sulfonyl-6,12-dihydropyrimido[5,4-c][2]benzazocine-2,4-dione (CID 134833317) is 1,3-dimethyl-11-methylidene-5-(4-methylphenyl)sulfonyl-6,12-dihydropyrimido[5,4-c][2]benzazocine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-11-methylidene-5-(4-methylphenyl)sulfonyl-6,12-dihydropyrimido[5,4-c][2]benzazocine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-11-methylidene-5-(4-methylphenyl)sulfonyl-6,12-dihydropyrimido[5,4-c][2]benzazocine-2,4-dione is C=C1Cc2c(c(=O)n(C)c(=O)n2C)N(S(=O)(=O)c2ccc(C)cc2)Cc2ccccc21.
What is the InChIKey of 1,3-dimethyl-11-methylidene-5-(4-methylphenyl)sulfonyl-6,12-dihydropyrimido[5,4-c][2]benzazocine-2,4-dione?
The InChIKey is GNMRYJYDXJOGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-15-9-11-18(12-10-15)31(29,30)26-14-17-7-5-6-8-19(17)16(2)13-20-21(26)22(27)25(4)23(28)24(20)3/h5-12H,2,13-14H2,1,3-4H3.
What are the key properties of 1,3-dimethyl-11-methylidene-5-(4-methylphenyl)sulfonyl-6,12-dihydropyrimido[5,4-c][2]benzazocine-2,4-dione?
1,3-dimethyl-11-methylidene-5-(4-methylphenyl)sulfonyl-6,12-dihydropyrimido[5,4-c][2]benzazocine-2,4-dione has a molecular weight of 437.52 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-11-methylidene-5-(4-methylphenyl)sulfonyl-6,12-dihydropyrimido[5,4-c][2]benzazocine-2,4-dione is sourced from PubChem (CID 134833317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).