4-(3,4-difluorophenyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide

C13H19F2N3O2S — CID 100637513

IUPAC4-(3,4-difluorophenyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCCN(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C13H19F2N3O2S/c1-16(2)21(19,20)18-7-3-6-17(8-9-18)11-4-5-12(14)13(15)10-11/h4-5,10H,3,6-9H2,1-2H3
InChIKeyZNGPURCOIWVPSN-UHFFFAOYSA-N
MW319.38 g/mol
LogP1.28
Rot. Bonds3

About 4-(3,4-difluorophenyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide

4-(3,4-difluorophenyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide (PubChem CID 100637513) has the molecular formula C13H19F2N3O2S and a molecular weight of 319.38 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
PubChem CID100637513
Molecular FormulaC13H19F2N3O2S
Molecular Weight319.38 g/mol
Exact Mass319.12
IUPAC Name4-(3,4-difluorophenyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide
SMILESCN(C)S(=O)(=O)N1CCCN(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C13H19F2N3O2S/c1-16(2)21(19,20)18-7-3-6-17(8-9-18)11-4-5-12(14)13(15)10-11/h4-5,10H,3,6-9H2,1-2H3
InChIKeyZNGPURCOIWVPSN-UHFFFAOYSA-N
XLogP1.28
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(3,4-difluorophenyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide?
The IUPAC name of 4-(3,4-difluorophenyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide (CID 100637513) is 4-(3,4-difluorophenyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide.
What is the SMILES notation for 4-(3,4-difluorophenyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide?
The canonical SMILES for 4-(3,4-difluorophenyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide is CN(C)S(=O)(=O)N1CCCN(c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 4-(3,4-difluorophenyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide?
The InChIKey is ZNGPURCOIWVPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O2S/c1-16(2)21(19,20)18-7-3-6-17(8-9-18)11-4-5-12(14)13(15)10-11/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of 4-(3,4-difluorophenyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide?
4-(3,4-difluorophenyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide has a molecular weight of 319.38 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-N,N-dimethyl-1,4-diazepane-1-sulfonamide is sourced from PubChem (CID 100637513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).