6-(4-tert-butylphenyl)sulfonyl-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine

C24H27N3O2S — CID 59618646

IUPAC6-(4-tert-butylphenyl)sulfonyl-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
SMILESCc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1cccnc1N2
InChIInChI=1S/C24H27N3O2S/c1-16-8-13-21-22(17(16)2)27(15-18-7-6-14-25-23(18)26-21)30(28,29)20-11-9-19(10-12-20)24(3,4)5/h6-14H,15H2,1-5H3,(H,25,26)
InChIKeyBHOCTOJSYIHUDO-UHFFFAOYSA-N
MW421.57 g/mol
LogP5.45
Rot. Bonds2

About 6-(4-tert-butylphenyl)sulfonyl-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine

6-(4-tert-butylphenyl)sulfonyl-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine (PubChem CID 59618646) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)sulfonyl-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)sulfonyl-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
PubChem CID59618646
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name6-(4-tert-butylphenyl)sulfonyl-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
SMILESCc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1cccnc1N2
InChIInChI=1S/C24H27N3O2S/c1-16-8-13-21-22(17(16)2)27(15-18-7-6-14-25-23(18)26-21)30(28,29)20-11-9-19(10-12-20)24(3,4)5/h6-14H,15H2,1-5H3,(H,25,26)
InChIKeyBHOCTOJSYIHUDO-UHFFFAOYSA-N
XLogP5.45
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.57
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)sulfonyl-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The IUPAC name of 6-(4-tert-butylphenyl)sulfonyl-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine (CID 59618646) is 6-(4-tert-butylphenyl)sulfonyl-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine.
What is the SMILES notation for 6-(4-tert-butylphenyl)sulfonyl-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The canonical SMILES for 6-(4-tert-butylphenyl)sulfonyl-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine is Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1cccnc1N2.
What is the InChIKey of 6-(4-tert-butylphenyl)sulfonyl-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The InChIKey is BHOCTOJSYIHUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-16-8-13-21-22(17(16)2)27(15-18-7-6-14-25-23(18)26-21)30(28,29)20-11-9-19(10-12-20)24(3,4)5/h6-14H,15H2,1-5H3,(H,25,26).
What are the key properties of 6-(4-tert-butylphenyl)sulfonyl-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
6-(4-tert-butylphenyl)sulfonyl-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine has a molecular weight of 421.57 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)sulfonyl-7,8-dimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine is sourced from PubChem (CID 59618646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).