N-[4-(azepane-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide

C21H26N2O3S — CID 7908023

IUPACN-[4-(azepane-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C21H26N2O3S/c1-16-7-8-17(2)20(15-16)27(25,26)22-19-11-9-18(10-12-19)21(24)23-13-5-3-4-6-14-23/h7-12,15,22H,3-6,13-14H2,1-2H3
InChIKeyDIHBXPRNAHMUQN-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.12
Rot. Bonds4

About N-[4-(azepane-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide

N-[4-(azepane-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide (PubChem CID 7908023) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[4-(azepane-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(azepane-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide
PubChem CID7908023
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-[4-(azepane-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C21H26N2O3S/c1-16-7-8-17(2)20(15-16)27(25,26)22-19-11-9-18(10-12-19)21(24)23-13-5-3-4-6-14-23/h7-12,15,22H,3-6,13-14H2,1-2H3
InChIKeyDIHBXPRNAHMUQN-UHFFFAOYSA-N
XLogP4.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(4-hydroxypiperidine-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide
CID 134014781
2-methyl-N-phenyl-5-(piperidine-1-carbonyl)benzenesulfonamide
CID 3330088
N-(2,5-dimethylphenyl)-2-methyl-5-(piperidine-1-carbonyl)benzenesulfonamide
CID 4530287
ethyl 1-[4-[(2,5-dimethylphenyl)sulfonylamino]benzoyl]piperidine-4-carboxylate
CID 27555483
4-methyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 967693
5-(azepane-1-carbonyl)-2-chloro-N-(4-methylphenyl)benzenesulfonamide
CID 1266192
4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-[2-(piperidine-1-carbonyl)phenyl]benzamide
CID 35274603
N-(3-chlorophenyl)-2-methyl-5-(piperidine-1-carbonyl)benzenesulfonamide
CID 9314553
4-methyl-3-[(4-methylphenyl)sulfamoyl]-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 2229395
5-[5-(azepane-1-carbonyl)-1,2,4-oxadiazol-3-yl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 53205187
5-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 25390926
3-(azocane-1-carbonyl)-N-(4-methylphenyl)benzenesulfonamide
CID 24982887

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepane-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide?
The IUPAC name of N-[4-(azepane-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide (CID 7908023) is N-[4-(azepane-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[4-(azepane-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-[4-(azepane-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)c1.
What is the InChIKey of N-[4-(azepane-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide?
The InChIKey is DIHBXPRNAHMUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-16-7-8-17(2)20(15-16)27(25,26)22-19-11-9-18(10-12-19)21(24)23-13-5-3-4-6-14-23/h7-12,15,22H,3-6,13-14H2,1-2H3.
What are the key properties of N-[4-(azepane-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide?
N-[4-(azepane-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide has a molecular weight of 386.52 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepane-1-carbonyl)phenyl]-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 7908023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).