N-butyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide

C14H23N3O2S — CID 63101493

IUPACN-butyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide
SMILESCCCCN(C)S(=O)(=O)N1CCNCc2ccccc21
InChIInChI=1S/C14H23N3O2S/c1-3-4-10-16(2)20(18,19)17-11-9-15-12-13-7-5-6-8-14(13)17/h5-8,15H,3-4,9-12H2,1-2H3
InChIKeyGKKZKKXLPHCBAC-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.57
Rot. Bonds5

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

N-butyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide (PubChem CID 63101493) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is N-butyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide.

Molecular Properties

Compound NameN-butyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide
PubChem CID63101493
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC NameN-butyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide
SMILESCCCCN(C)S(=O)(=O)N1CCNCc2ccccc21
InChIInChI=1S/C14H23N3O2S/c1-3-4-10-16(2)20(18,19)17-11-9-15-12-13-7-5-6-8-14(13)17/h5-8,15H,3-4,9-12H2,1-2H3
InChIKeyGKKZKKXLPHCBAC-UHFFFAOYSA-N
XLogP1.57
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide?
The IUPAC name of N-butyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide (CID 63101493) is N-butyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide.
What is the SMILES notation for N-butyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide?
The canonical SMILES for N-butyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide is CCCCN(C)S(=O)(=O)N1CCNCc2ccccc21.
What is the InChIKey of N-butyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide?
The InChIKey is GKKZKKXLPHCBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-3-4-10-16(2)20(18,19)17-11-9-15-12-13-7-5-6-8-14(13)17/h5-8,15H,3-4,9-12H2,1-2H3.
What are the key properties of N-butyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide?
N-butyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide has a molecular weight of 297.42 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine-1-sulfonamide is sourced from PubChem (CID 63101493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).