N-tert-butyl-13-cyclohexyl-3-methyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-sulfonamide

C27H33N3O3S — CID 58826676

IUPACN-tert-butyl-13-cyclohexyl-3-methyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-sulfonamide
SMILESCc1ccc2c(c1)NC(=O)Cn1c-2c(C2CCCCC2)c2ccc(S(=O)(=O)NC(C)(C)C)cc21
InChIInChI=1S/C27H33N3O3S/c1-17-10-12-20-22(14-17)28-24(31)16-30-23-15-19(34(32,33)29-27(2,3)4)11-13-21(23)25(26(20)30)18-8-6-5-7-9-18/h10-15,18,29H,5-9,16H2,1-4H3,(H,28,31)
InChIKeyCBYSWZSFIHLCOE-UHFFFAOYSA-N
MW479.65 g/mol
LogP5.69
Rot. Bonds3

About N-tert-butyl-13-cyclohexyl-3-methyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-sulfonamide

N-tert-butyl-13-cyclohexyl-3-methyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-sulfonamide (PubChem CID 58826676) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is N-tert-butyl-13-cyclohexyl-3-methyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-sulfonamide.

Molecular Properties

Compound NameN-tert-butyl-13-cyclohexyl-3-methyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-sulfonamide
PubChem CID58826676
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC NameN-tert-butyl-13-cyclohexyl-3-methyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-sulfonamide
SMILESCc1ccc2c(c1)NC(=O)Cn1c-2c(C2CCCCC2)c2ccc(S(=O)(=O)NC(C)(C)C)cc21
InChIInChI=1S/C27H33N3O3S/c1-17-10-12-20-22(14-17)28-24(31)16-30-23-15-19(34(32,33)29-27(2,3)4)11-13-21(23)25(26(20)30)18-8-6-5-7-9-18/h10-15,18,29H,5-9,16H2,1-4H3,(H,28,31)
InChIKeyCBYSWZSFIHLCOE-UHFFFAOYSA-N
XLogP5.69
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-13-cyclohexyl-3-methyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-sulfonamide?
The IUPAC name of N-tert-butyl-13-cyclohexyl-3-methyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-sulfonamide (CID 58826676) is N-tert-butyl-13-cyclohexyl-3-methyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-sulfonamide.
What is the SMILES notation for N-tert-butyl-13-cyclohexyl-3-methyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-sulfonamide?
The canonical SMILES for N-tert-butyl-13-cyclohexyl-3-methyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-sulfonamide is Cc1ccc2c(c1)NC(=O)Cn1c-2c(C2CCCCC2)c2ccc(S(=O)(=O)NC(C)(C)C)cc21.
What is the InChIKey of N-tert-butyl-13-cyclohexyl-3-methyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-sulfonamide?
The InChIKey is CBYSWZSFIHLCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-17-10-12-20-22(14-17)28-24(31)16-30-23-15-19(34(32,33)29-27(2,3)4)11-13-21(23)25(26(20)30)18-8-6-5-7-9-18/h10-15,18,29H,5-9,16H2,1-4H3,(H,28,31).
What are the key properties of N-tert-butyl-13-cyclohexyl-3-methyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-sulfonamide?
N-tert-butyl-13-cyclohexyl-3-methyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-sulfonamide has a molecular weight of 479.65 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-13-cyclohexyl-3-methyl-6-oxo-5,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-sulfonamide is sourced from PubChem (CID 58826676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).