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

C25H29N3O2S — CID 59618635

IUPAC6-(4-tert-butylphenyl)sulfonyl-2,7,8-trimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
SMILESCc1ccc2c(n1)Nc1ccc(C)c(C)c1N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C25H29N3O2S/c1-16-7-14-22-23(18(16)3)28(15-19-9-8-17(2)26-24(19)27-22)31(29,30)21-12-10-20(11-13-21)25(4,5)6/h7-14H,15H2,1-6H3,(H,26,27)
InChIKeyVZELSPNRKZDDGT-UHFFFAOYSA-N
MW435.59 g/mol
LogP5.76
Rot. Bonds2

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

6-(4-tert-butylphenyl)sulfonyl-2,7,8-trimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine (PubChem CID 59618635) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)sulfonyl-2,7,8-trimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)sulfonyl-2,7,8-trimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
PubChem CID59618635
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name6-(4-tert-butylphenyl)sulfonyl-2,7,8-trimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine
SMILESCc1ccc2c(n1)Nc1ccc(C)c(C)c1N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIInChI=1S/C25H29N3O2S/c1-16-7-14-22-23(18(16)3)28(15-19-9-8-17(2)26-24(19)27-22)31(29,30)21-12-10-20(11-13-21)25(4,5)6/h7-14H,15H2,1-6H3,(H,26,27)
InChIKeyVZELSPNRKZDDGT-UHFFFAOYSA-N
XLogP5.76
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 55.76
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-2,7,8-trimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The IUPAC name of 6-(4-tert-butylphenyl)sulfonyl-2,7,8-trimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine (CID 59618635) is 6-(4-tert-butylphenyl)sulfonyl-2,7,8-trimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine.
What is the SMILES notation for 6-(4-tert-butylphenyl)sulfonyl-2,7,8-trimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The canonical SMILES for 6-(4-tert-butylphenyl)sulfonyl-2,7,8-trimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine is Cc1ccc2c(n1)Nc1ccc(C)c(C)c1N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2.
What is the InChIKey of 6-(4-tert-butylphenyl)sulfonyl-2,7,8-trimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
The InChIKey is VZELSPNRKZDDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-16-7-14-22-23(18(16)3)28(15-19-9-8-17(2)26-24(19)27-22)31(29,30)21-12-10-20(11-13-21)25(4,5)6/h7-14H,15H2,1-6H3,(H,26,27).
What are the key properties of 6-(4-tert-butylphenyl)sulfonyl-2,7,8-trimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine?
6-(4-tert-butylphenyl)sulfonyl-2,7,8-trimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine has a molecular weight of 435.59 g/mol, XLogP of 5.76, 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-2,7,8-trimethyl-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine is sourced from PubChem (CID 59618635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).