N-[2-(azepane-1-carbonyl)phenyl]-5-bromo-2-methoxybenzenesulfonamide

C20H23BrN2O4S — CID 100750695

IUPACN-[2-(azepane-1-carbonyl)phenyl]-5-bromo-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C20H23BrN2O4S/c1-27-18-11-10-15(21)14-19(18)28(25,26)22-17-9-5-4-8-16(17)20(24)23-12-6-2-3-7-13-23/h4-5,8-11,14,22H,2-3,6-7,12-13H2,1H3
InChIKeyNSVKEIUAGHQLKB-UHFFFAOYSA-N
MW467.39 g/mol
LogP4.27
Rot. Bonds5

About N-[2-(azepane-1-carbonyl)phenyl]-5-bromo-2-methoxybenzenesulfonamide

N-[2-(azepane-1-carbonyl)phenyl]-5-bromo-2-methoxybenzenesulfonamide (PubChem CID 100750695) has the molecular formula C20H23BrN2O4S and a molecular weight of 467.39 g/mol. Its IUPAC name is N-[2-(azepane-1-carbonyl)phenyl]-5-bromo-2-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(azepane-1-carbonyl)phenyl]-5-bromo-2-methoxybenzenesulfonamide
PubChem CID100750695
Molecular FormulaC20H23BrN2O4S
Molecular Weight467.39 g/mol
Exact Mass466.06
IUPAC NameN-[2-(azepane-1-carbonyl)phenyl]-5-bromo-2-methoxybenzenesulfonamide
SMILESCOc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(=O)N1CCCCCC1
InChIInChI=1S/C20H23BrN2O4S/c1-27-18-11-10-15(21)14-19(18)28(25,26)22-17-9-5-4-8-16(17)20(24)23-12-6-2-3-7-13-23/h4-5,8-11,14,22H,2-3,6-7,12-13H2,1H3
InChIKeyNSVKEIUAGHQLKB-UHFFFAOYSA-N
XLogP4.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-N-methylbenzamide
CID 26268702
N-(2-benzoylphenyl)-5-bromo-2-methoxybenzenesulfonamide
CID 100743808
N-[2-(azepane-1-carbonyl)phenyl]-6-methoxynaphthalene-2-sulfonamide
CID 100525119
4-methoxy-3-(2-oxopyrrolidin-1-yl)-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 92672793
(4-bromo-2-methoxyphenyl)-piperidin-1-ylmethanone
CID 78988655
2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-N-(1-phenylethyl)benzamide
CID 133228042
5-bromo-N-[2-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-2-ethoxybenzenesulfonamide
CID 24663322
N-(2-aminophenyl)-5-bromo-2-methoxybenzenesulfonamide
CID 43605604
2-[(5-bromo-2-methoxyphenyl)sulfonylamino]-5-methylbenzoic acid
CID 51114842
N-[[2-(azepane-1-carbonyl)phenyl]carbamothioyl]-3-bromo-4-methoxybenzamide
CID 4938002
2-bromo-4,5-dimethoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 55895758
5-bromo-2-(2-methoxyethoxy)-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17357287

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepane-1-carbonyl)phenyl]-5-bromo-2-methoxybenzenesulfonamide?
The IUPAC name of N-[2-(azepane-1-carbonyl)phenyl]-5-bromo-2-methoxybenzenesulfonamide (CID 100750695) is N-[2-(azepane-1-carbonyl)phenyl]-5-bromo-2-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(azepane-1-carbonyl)phenyl]-5-bromo-2-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-(azepane-1-carbonyl)phenyl]-5-bromo-2-methoxybenzenesulfonamide is COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(=O)N1CCCCCC1.
What is the InChIKey of N-[2-(azepane-1-carbonyl)phenyl]-5-bromo-2-methoxybenzenesulfonamide?
The InChIKey is NSVKEIUAGHQLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O4S/c1-27-18-11-10-15(21)14-19(18)28(25,26)22-17-9-5-4-8-16(17)20(24)23-12-6-2-3-7-13-23/h4-5,8-11,14,22H,2-3,6-7,12-13H2,1H3.
What are the key properties of N-[2-(azepane-1-carbonyl)phenyl]-5-bromo-2-methoxybenzenesulfonamide?
N-[2-(azepane-1-carbonyl)phenyl]-5-bromo-2-methoxybenzenesulfonamide has a molecular weight of 467.39 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepane-1-carbonyl)phenyl]-5-bromo-2-methoxybenzenesulfonamide is sourced from PubChem (CID 100750695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).