N-[4-(azepan-1-yl)phenyl]-3,4-dimethylbenzenesulfonamide

C20H26N2O2S — CID 112985765

IUPACN-[4-(azepan-1-yl)phenyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCCCCC3)cc2)cc1C
InChIInChI=1S/C20H26N2O2S/c1-16-7-12-20(15-17(16)2)25(23,24)21-18-8-10-19(11-9-18)22-13-5-3-4-6-14-22/h7-12,15,21H,3-6,13-14H2,1-2H3
InChIKeyPKJHHZHWUQEJRJ-UHFFFAOYSA-N
MW358.51 g/mol
LogP4.48
Rot. Bonds4

About N-[4-(azepan-1-yl)phenyl]-3,4-dimethylbenzenesulfonamide

N-[4-(azepan-1-yl)phenyl]-3,4-dimethylbenzenesulfonamide (PubChem CID 112985765) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-3,4-dimethylbenzenesulfonamide
PubChem CID112985765
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC NameN-[4-(azepan-1-yl)phenyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(N3CCCCCC3)cc2)cc1C
InChIInChI=1S/C20H26N2O2S/c1-16-7-12-20(15-17(16)2)25(23,24)21-18-8-10-19(11-9-18)22-13-5-3-4-6-14-22/h7-12,15,21H,3-6,13-14H2,1-2H3
InChIKeyPKJHHZHWUQEJRJ-UHFFFAOYSA-N
XLogP4.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-(4-piperidin-1-ylphenyl)benzenesulfonamide
CID 5017994
3,4-dimethyl-N-(5-pyrrolidin-1-yl-2-pyridinyl)benzenesulfonamide
CID 113024384
2,3,4,5,6-pentamethyl-N-(4-piperidin-1-ylphenyl)benzenesulfonamide
CID 3703667
3,4-dimethyl-N-[4-(2-oxoimidazolidin-1-yl)phenyl]benzenesulfonamide
CID 110873996
N-(2-methoxy-5-pyrrolidin-1-ylphenyl)-3,4-dimethylbenzenesulfonamide
CID 110362056
3,4-dimethyl-N-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 27510286
N-(4-chlorophenyl)-3,4-dimethylbenzenesulfonamide
CID 7985042
4-methoxy-2,3-dimethyl-N-(4-piperidin-1-ylphenyl)benzenesulfonamide
CID 100516902
4-methoxy-3-methyl-N-(3-piperidin-1-ylphenyl)benzenesulfonamide
CID 110362146
2-methoxy-N-methyl-5-[(4-piperidin-1-ylphenyl)sulfamoyl]benzamide
CID 100513018
4-cyano-N-(4-piperidin-1-ylphenyl)benzenesulfonamide
CID 3856559
N-(3-methylphenyl)-4-pyrrolidin-1-ylbenzenesulfonamide
CID 168513402

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-3,4-dimethylbenzenesulfonamide (CID 112985765) is N-[4-(azepan-1-yl)phenyl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCCCC3)cc2)cc1C.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is PKJHHZHWUQEJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-16-7-12-20(15-17(16)2)25(23,24)21-18-8-10-19(11-9-18)22-13-5-3-4-6-14-22/h7-12,15,21H,3-6,13-14H2,1-2H3.
What are the key properties of N-[4-(azepan-1-yl)phenyl]-3,4-dimethylbenzenesulfonamide?
N-[4-(azepan-1-yl)phenyl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 358.51 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)phenyl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 112985765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).