3-(azocane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide

C22H28N2O4S — CID 55370420

IUPAC3-(azocane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCCCCC3)c2)cc1
InChIInChI=1S/C22H28N2O4S/c1-2-28-20-13-11-19(12-14-20)23-29(26,27)21-10-8-9-18(17-21)22(25)24-15-6-4-3-5-7-16-24/h8-14,17,23H,2-7,15-16H2,1H3
InChIKeyVPOFYAKUQPBSHQ-UHFFFAOYSA-N
MW416.54 g/mol
LogP4.29
Rot. Bonds6

About 3-(azocane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide

3-(azocane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide (PubChem CID 55370420) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 3-(azocane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(azocane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
PubChem CID55370420
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name3-(azocane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
SMILESCCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCCCCC3)c2)cc1
InChIInChI=1S/C22H28N2O4S/c1-2-28-20-13-11-19(12-14-20)23-29(26,27)21-10-8-9-18(17-21)22(25)24-15-6-4-3-5-7-16-24/h8-14,17,23H,2-7,15-16H2,1H3
InChIKeyVPOFYAKUQPBSHQ-UHFFFAOYSA-N
XLogP4.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azepane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 9314938
N-[3-(azepane-1-carbonyl)phenyl]-4-ethoxybenzenesulfonamide
CID 7398605
N-(4-ethoxyphenyl)-3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzenesulfonamide
CID 27255853
N-(4-methylphenyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 2361079
3-(azocane-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide
CID 24982887
3-(azepane-1-carbonyl)-N-phenylbenzenesulfonamide
CID 56919558
methyl 4-[[3-(pyrrolidine-1-carbonyl)phenyl]sulfonylamino]benzoate
CID 47946370
3-[4-(3-cyano-2-pyridinyl)piperazine-1-carbonyl]-N-(4-ethoxyphenyl)benzenesulfonamide
CID 55455435
3-[(4-ethoxyphenyl)sulfamoyl]benzoate
CID 7040417
N-(4-acetylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 47946202
N-(4-tert-butylphenyl)-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 47946378
N-(4-ethoxyphenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 27670419

Frequently Asked Questions

What is the IUPAC name of 3-(azocane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide?
The IUPAC name of 3-(azocane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide (CID 55370420) is 3-(azocane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 3-(azocane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide?
The canonical SMILES for 3-(azocane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide is CCOc1ccc(NS(=O)(=O)c2cccc(C(=O)N3CCCCCCC3)c2)cc1.
What is the InChIKey of 3-(azocane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide?
The InChIKey is VPOFYAKUQPBSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-2-28-20-13-11-19(12-14-20)23-29(26,27)21-10-8-9-18(17-21)22(25)24-15-6-4-3-5-7-16-24/h8-14,17,23H,2-7,15-16H2,1H3.
What are the key properties of 3-(azocane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide?
3-(azocane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide has a molecular weight of 416.54 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azocane-1-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 55370420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).