N-(2,4-difluorophenyl)-3,3-diethyl-1,2,4,5-tetrahydro-1,4-benzodiazepine-7-sulfonamide

C19H23F2N3O2S — CID 71602371

IUPACN-(2,4-difluorophenyl)-3,3-diethyl-1,2,4,5-tetrahydro-1,4-benzodiazepine-7-sulfonamide
SMILESCCC1(CC)CNc2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2CN1
InChIInChI=1S/C19H23F2N3O2S/c1-3-19(4-2)12-22-17-8-6-15(9-13(17)11-23-19)27(25,26)24-18-7-5-14(20)10-16(18)21/h5-10,22-24H,3-4,11-12H2,1-2H3
InChIKeyWEMQWCPJHBGZMC-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.84
Rot. Bonds5

About N-(2,4-difluorophenyl)-3,3-diethyl-1,2,4,5-tetrahydro-1,4-benzodiazepine-7-sulfonamide

N-(2,4-difluorophenyl)-3,3-diethyl-1,2,4,5-tetrahydro-1,4-benzodiazepine-7-sulfonamide (PubChem CID 71602371) has the molecular formula C19H23F2N3O2S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-3,3-diethyl-1,2,4,5-tetrahydro-1,4-benzodiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-3,3-diethyl-1,2,4,5-tetrahydro-1,4-benzodiazepine-7-sulfonamide
PubChem CID71602371
Molecular FormulaC19H23F2N3O2S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC NameN-(2,4-difluorophenyl)-3,3-diethyl-1,2,4,5-tetrahydro-1,4-benzodiazepine-7-sulfonamide
SMILESCCC1(CC)CNc2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2CN1
InChIInChI=1S/C19H23F2N3O2S/c1-3-19(4-2)12-22-17-8-6-15(9-13(17)11-23-19)27(25,26)24-18-7-5-14(20)10-16(18)21/h5-10,22-24H,3-4,11-12H2,1-2H3
InChIKeyWEMQWCPJHBGZMC-UHFFFAOYSA-N
XLogP3.84
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-3,3-diethyl-1,2,4,5-tetrahydro-1,4-benzodiazepine-7-sulfonamide?
The IUPAC name of N-(2,4-difluorophenyl)-3,3-diethyl-1,2,4,5-tetrahydro-1,4-benzodiazepine-7-sulfonamide (CID 71602371) is N-(2,4-difluorophenyl)-3,3-diethyl-1,2,4,5-tetrahydro-1,4-benzodiazepine-7-sulfonamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-3,3-diethyl-1,2,4,5-tetrahydro-1,4-benzodiazepine-7-sulfonamide?
The canonical SMILES for N-(2,4-difluorophenyl)-3,3-diethyl-1,2,4,5-tetrahydro-1,4-benzodiazepine-7-sulfonamide is CCC1(CC)CNc2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2CN1.
What is the InChIKey of N-(2,4-difluorophenyl)-3,3-diethyl-1,2,4,5-tetrahydro-1,4-benzodiazepine-7-sulfonamide?
The InChIKey is WEMQWCPJHBGZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O2S/c1-3-19(4-2)12-22-17-8-6-15(9-13(17)11-23-19)27(25,26)24-18-7-5-14(20)10-16(18)21/h5-10,22-24H,3-4,11-12H2,1-2H3.
What are the key properties of N-(2,4-difluorophenyl)-3,3-diethyl-1,2,4,5-tetrahydro-1,4-benzodiazepine-7-sulfonamide?
N-(2,4-difluorophenyl)-3,3-diethyl-1,2,4,5-tetrahydro-1,4-benzodiazepine-7-sulfonamide has a molecular weight of 395.48 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-3,3-diethyl-1,2,4,5-tetrahydro-1,4-benzodiazepine-7-sulfonamide is sourced from PubChem (CID 71602371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).