N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-chlorobenzenesulfonamide

C20H22ClF3N2O5S2 — CID 5026434

IUPACN-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-chlorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C20H22ClF3N2O5S2/c21-15-6-5-7-16(12-15)32(27,28)25-18-13-17(8-9-19(18)31-14-20(22,23)24)33(29,30)26-10-3-1-2-4-11-26/h5-9,12-13,25H,1-4,10-11,14H2
InChIKeyZEHUWWPCQZMKLJ-UHFFFAOYSA-N
MW526.99 g/mol
LogP4.65
Rot. Bonds7

About N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-chlorobenzenesulfonamide

N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-chlorobenzenesulfonamide (PubChem CID 5026434) has the molecular formula C20H22ClF3N2O5S2 and a molecular weight of 526.99 g/mol. Its IUPAC name is N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-chlorobenzenesulfonamide
PubChem CID5026434
Molecular FormulaC20H22ClF3N2O5S2
Molecular Weight526.99 g/mol
Exact Mass526.06
IUPAC NameN-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-chlorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F)c1cccc(Cl)c1
InChIInChI=1S/C20H22ClF3N2O5S2/c21-15-6-5-7-16(12-15)32(27,28)25-18-13-17(8-9-19(18)31-14-20(22,23)24)33(29,30)26-10-3-1-2-4-11-26/h5-9,12-13,25H,1-4,10-11,14H2
InChIKeyZEHUWWPCQZMKLJ-UHFFFAOYSA-N
XLogP4.65
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.99
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-chlorobenzenesulfonamide 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

5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)aniline
CID 3688661
N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-(2-methoxyethoxy)acetamide
CID 43037505
4-methyl-N-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 4800649
N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-methylthiophene-2-carboxamide
CID 3305353
3-bromo-4-methoxy-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 46772852
(E)-3-(furan-2-yl)-N-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 6215401
(E)-N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 26682539
4-[[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]sulfamoyl]-N-methylbenzamide
CID 24633180
N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-[(5-methyl-1,2-oxazol-3-yl)oxy]acetamide
CID 43030392
2-ethoxy-N-[5-pyrrolidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]pyridine-3-carboxamide
CID 4880424
7-methyl-N-[5-piperidin-1-ylsulfonyl-2-(2,2,2-trifluoroethoxy)phenyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 28539636
4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 28565941

Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-chlorobenzenesulfonamide?
The IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-chlorobenzenesulfonamide (CID 5026434) is N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-chlorobenzenesulfonamide.
What is the SMILES notation for N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-chlorobenzenesulfonamide?
The canonical SMILES for N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-chlorobenzenesulfonamide is O=S(=O)(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F)c1cccc(Cl)c1.
What is the InChIKey of N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-chlorobenzenesulfonamide?
The InChIKey is ZEHUWWPCQZMKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N2O5S2/c21-15-6-5-7-16(12-15)32(27,28)25-18-13-17(8-9-19(18)31-14-20(22,23)24)33(29,30)26-10-3-1-2-4-11-26/h5-9,12-13,25H,1-4,10-11,14H2.
What are the key properties of N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-chlorobenzenesulfonamide?
N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-chlorobenzenesulfonamide has a molecular weight of 526.99 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-ylsulfonyl)-2-(2,2,2-trifluoroethoxy)phenyl]-3-chlorobenzenesulfonamide is sourced from PubChem (CID 5026434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).