N,N-diethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide

C13H21N3O2S — CID 63101418

IUPACN,N-diethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCNCc2ccccc21
InChIInChI=1S/C13H21N3O2S/c1-3-15(4-2)19(17,18)16-10-9-14-11-12-7-5-6-8-13(12)16/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyCAPRWGHBYJDHRA-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.18
Rot. Bonds4

About N,N-diethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide

N,N-diethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide (PubChem CID 63101418) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is N,N-diethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide
PubChem CID63101418
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC NameN,N-diethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide
SMILESCCN(CC)S(=O)(=O)N1CCNCc2ccccc21
InChIInChI=1S/C13H21N3O2S/c1-3-15(4-2)19(17,18)16-10-9-14-11-12-7-5-6-8-13(12)16/h5-8,14H,3-4,9-11H2,1-2H3
InChIKeyCAPRWGHBYJDHRA-UHFFFAOYSA-N
XLogP1.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide?
The IUPAC name of N,N-diethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide (CID 63101418) is N,N-diethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide.
What is the SMILES notation for N,N-diethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide?
The canonical SMILES for N,N-diethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide is CCN(CC)S(=O)(=O)N1CCNCc2ccccc21.
What is the InChIKey of N,N-diethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide?
The InChIKey is CAPRWGHBYJDHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-3-15(4-2)19(17,18)16-10-9-14-11-12-7-5-6-8-13(12)16/h5-8,14H,3-4,9-11H2,1-2H3.
What are the key properties of N,N-diethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide?
N,N-diethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide has a molecular weight of 283.40 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide is sourced from PubChem (CID 63101418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).