N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

C21H26ClN3O4S — CID 17458980

IUPACN-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCCN1CCN(c2ccc(Cl)cc2NS(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C21H26ClN3O4S/c1-2-24-8-10-25(11-9-24)19-6-4-16(22)14-18(19)23-30(26,27)17-5-7-20-21(15-17)29-13-3-12-28-20/h4-7,14-15,23H,2-3,8-13H2,1H3
InChIKeyGLYFFRXZJPYCCB-UHFFFAOYSA-N
MW451.98 g/mol
LogP3.44
Rot. Bonds5

About N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide

N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (PubChem CID 17458980) has the molecular formula C21H26ClN3O4S and a molecular weight of 451.98 g/mol. Its IUPAC name is N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
PubChem CID17458980
Molecular FormulaC21H26ClN3O4S
Molecular Weight451.98 g/mol
Exact Mass451.13
IUPAC NameN-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
SMILESCCN1CCN(c2ccc(Cl)cc2NS(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C21H26ClN3O4S/c1-2-24-8-10-25(11-9-24)19-6-4-16(22)14-18(19)23-30(26,27)17-5-7-20-21(15-17)29-13-3-12-28-20/h4-7,14-15,23H,2-3,8-13H2,1H3
InChIKeyGLYFFRXZJPYCCB-UHFFFAOYSA-N
XLogP3.44
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

3-chloro-N-[2-(4-ethylpiperazin-1-yl)phenyl]-4-methylbenzenesulfonamide
CID 39629010
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3,4-difluorobenzenesulfonamide
CID 78787086
N-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 3966312
N-(2-morpholin-4-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2444334
3-[(3-chloro-4-methoxyphenyl)sulfonylamino]-4-(4-ethylpiperazin-1-yl)benzoic acid
CID 46291804
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-1-methyl-2-oxo-3H-indole-5-sulfonamide
CID 112807801
N-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 8500598
N-[4-chloro-2-[(R)-hydroxy(phenyl)methyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 51963373
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42388817
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1334565
4-(4-ethylpiperazin-1-yl)-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 46291791
2,6-dichloro-N-[2-(4-ethylpiperazin-1-yl)phenyl]benzenesulfonamide
CID 17486851

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The IUPAC name of N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide (CID 17458980) is N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide.
What is the SMILES notation for N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The canonical SMILES for N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is CCN1CCN(c2ccc(Cl)cc2NS(=O)(=O)c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
The InChIKey is GLYFFRXZJPYCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4S/c1-2-24-8-10-25(11-9-24)19-6-4-16(22)14-18(19)23-30(26,27)17-5-7-20-21(15-17)29-13-3-12-28-20/h4-7,14-15,23H,2-3,8-13H2,1H3.
What are the key properties of N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide?
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide has a molecular weight of 451.98 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide is sourced from PubChem (CID 17458980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).