N-[4-(azepan-1-yl)phenyl]-5-chloro-2-methoxybenzenesulfonamide

C19H23ClN2O3S — CID 112985795

IUPACN-[4-(azepan-1-yl)phenyl]-5-chloro-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C19H23ClN2O3S/c1-25-18-11-6-15(20)14-19(18)26(23,24)21-16-7-9-17(10-8-16)22-12-4-2-3-5-13-22/h6-11,14,21H,2-5,12-13H2,1H3
InChIKeyKECFMTIAGWYNRC-UHFFFAOYSA-N
MW394.92 g/mol
LogP4.53
Rot. Bonds5

About N-[4-(azepan-1-yl)phenyl]-5-chloro-2-methoxybenzenesulfonamide

N-[4-(azepan-1-yl)phenyl]-5-chloro-2-methoxybenzenesulfonamide (PubChem CID 112985795) has the molecular formula C19H23ClN2O3S and a molecular weight of 394.92 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-5-chloro-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-5-chloro-2-methoxybenzenesulfonamide
PubChem CID112985795
Molecular FormulaC19H23ClN2O3S
Molecular Weight394.92 g/mol
Exact Mass394.11
IUPAC NameN-[4-(azepan-1-yl)phenyl]-5-chloro-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C19H23ClN2O3S/c1-25-18-11-6-15(20)14-19(18)26(23,24)21-16-7-9-17(10-8-16)22-12-4-2-3-5-13-22/h6-11,14,21H,2-5,12-13H2,1H3
InChIKeyKECFMTIAGWYNRC-UHFFFAOYSA-N
XLogP4.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.92
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-methoxy-N-(2-piperidin-1-ylpyrimidin-5-yl)benzenesulfonamide
CID 122298753
5-chloro-2-methoxy-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzenesulfonamide
CID 113009843
4-methoxy-2,3-dimethyl-N-(4-piperidin-1-ylphenyl)benzenesulfonamide
CID 100516902
5-chloro-N-(3,4-dimethoxyphenyl)-2-methoxybenzenesulfonamide
CID 3706982
5-chloro-2-methoxy-N-[4-[(5-morpholin-4-ylpyridazin-3-yl)amino]phenyl]benzenesulfonamide
CID 122355237
5-chloro-2-methoxy-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]benzenesulfonamide
CID 71730050
N-(4-chlorophenyl)-5-fluoro-2-methoxybenzenesulfonamide
CID 41446937
N-[4-(azepan-1-yl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 112985765
2-methoxy-N-methyl-5-[(4-piperidin-1-ylphenyl)sulfamoyl]benzamide
CID 100513018
5-chloro-2-methoxy-N-(2-oxo-4-pyrrolidin-1-ylchromen-3-yl)benzenesulfonamide
CID 50778794
1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936
5-chloro-N-[4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-methoxybenzenesulfonamide
CID 108783338

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-5-chloro-2-methoxybenzenesulfonamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-5-chloro-2-methoxybenzenesulfonamide (CID 112985795) is N-[4-(azepan-1-yl)phenyl]-5-chloro-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-5-chloro-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-5-chloro-2-methoxybenzenesulfonamide is COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-5-chloro-2-methoxybenzenesulfonamide?
The InChIKey is KECFMTIAGWYNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O3S/c1-25-18-11-6-15(20)14-19(18)26(23,24)21-16-7-9-17(10-8-16)22-12-4-2-3-5-13-22/h6-11,14,21H,2-5,12-13H2,1H3.
What are the key properties of N-[4-(azepan-1-yl)phenyl]-5-chloro-2-methoxybenzenesulfonamide?
N-[4-(azepan-1-yl)phenyl]-5-chloro-2-methoxybenzenesulfonamide has a molecular weight of 394.92 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)phenyl]-5-chloro-2-methoxybenzenesulfonamide is sourced from PubChem (CID 112985795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).