N-[4-(azepane-1-carbonyl)phenyl]-N-ethyl-4-methylsulfanylbenzenesulfonamide

C22H28N2O3S2 — CID 28591584

IUPACN-[4-(azepane-1-carbonyl)phenyl]-N-ethyl-4-methylsulfanylbenzenesulfonamide
SMILESCCN(c1ccc(C(=O)N2CCCCCC2)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C22H28N2O3S2/c1-3-24(29(26,27)21-14-12-20(28-2)13-15-21)19-10-8-18(9-11-19)22(25)23-16-6-4-5-7-17-23/h8-15H,3-7,16-17H2,1-2H3
InChIKeyKHIAHGREPBHARL-UHFFFAOYSA-N
MW432.61 g/mol
LogP4.64
Rot. Bonds6

About N-[4-(azepane-1-carbonyl)phenyl]-N-ethyl-4-methylsulfanylbenzenesulfonamide

N-[4-(azepane-1-carbonyl)phenyl]-N-ethyl-4-methylsulfanylbenzenesulfonamide (PubChem CID 28591584) has the molecular formula C22H28N2O3S2 and a molecular weight of 432.61 g/mol. Its IUPAC name is N-[4-(azepane-1-carbonyl)phenyl]-N-ethyl-4-methylsulfanylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(azepane-1-carbonyl)phenyl]-N-ethyl-4-methylsulfanylbenzenesulfonamide
PubChem CID28591584
Molecular FormulaC22H28N2O3S2
Molecular Weight432.61 g/mol
Exact Mass432.15
IUPAC NameN-[4-(azepane-1-carbonyl)phenyl]-N-ethyl-4-methylsulfanylbenzenesulfonamide
SMILESCCN(c1ccc(C(=O)N2CCCCCC2)cc1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C22H28N2O3S2/c1-3-24(29(26,27)21-14-12-20(28-2)13-15-21)19-10-8-18(9-11-19)22(25)23-16-6-4-5-7-17-23/h8-15H,3-7,16-17H2,1-2H3
InChIKeyKHIAHGREPBHARL-UHFFFAOYSA-N
XLogP4.64
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.61
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(azepane-1-carbonyl)phenyl]-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
CID 43882838
N-methyl-4-methylsulfanyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 28591462
N-(4-methylphenyl)-4-methylsulfanyl-N-(2-oxo-2-piperidin-1-ylethyl)benzenesulfonamide
CID 1106328
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(4-methylphenyl)-4-methylsulfanylbenzenesulfonamide
CID 999977
N-ethyl-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 2471505
N-ethyl-N-[4-(3-methylpiperidine-1-carbonyl)phenyl]benzenesulfonamide
CID 132658407
4-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide
CID 26009023
4-(3,5-dimethylpiperidine-1-carbonyl)-N-ethyl-N-phenylbenzenesulfonamide
CID 17479841
N-(2,6-diethylphenyl)-4-[ethyl-(4-methylsulfanylphenyl)sulfonylamino]benzamide
CID 28591623
N-ethyl-N-phenyl-6-[[4-(piperidine-1-carbonyl)phenyl]methylamino]pyridine-3-sulfonamide
CID 112798825
(2-oxo-2-piperidin-1-ylethyl) 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2588211
N-ethyl-N-phenyl-4-(4-pyridin-4-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 31565674

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepane-1-carbonyl)phenyl]-N-ethyl-4-methylsulfanylbenzenesulfonamide?
The IUPAC name of N-[4-(azepane-1-carbonyl)phenyl]-N-ethyl-4-methylsulfanylbenzenesulfonamide (CID 28591584) is N-[4-(azepane-1-carbonyl)phenyl]-N-ethyl-4-methylsulfanylbenzenesulfonamide.
What is the SMILES notation for N-[4-(azepane-1-carbonyl)phenyl]-N-ethyl-4-methylsulfanylbenzenesulfonamide?
The canonical SMILES for N-[4-(azepane-1-carbonyl)phenyl]-N-ethyl-4-methylsulfanylbenzenesulfonamide is CCN(c1ccc(C(=O)N2CCCCCC2)cc1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of N-[4-(azepane-1-carbonyl)phenyl]-N-ethyl-4-methylsulfanylbenzenesulfonamide?
The InChIKey is KHIAHGREPBHARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S2/c1-3-24(29(26,27)21-14-12-20(28-2)13-15-21)19-10-8-18(9-11-19)22(25)23-16-6-4-5-7-17-23/h8-15H,3-7,16-17H2,1-2H3.
What are the key properties of N-[4-(azepane-1-carbonyl)phenyl]-N-ethyl-4-methylsulfanylbenzenesulfonamide?
N-[4-(azepane-1-carbonyl)phenyl]-N-ethyl-4-methylsulfanylbenzenesulfonamide has a molecular weight of 432.61 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepane-1-carbonyl)phenyl]-N-ethyl-4-methylsulfanylbenzenesulfonamide is sourced from PubChem (CID 28591584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).