2-bromo-N-[4-(dimethylamino)phenyl]-4,5-dimethoxybenzenesulfonamide

C16H19BrN2O4S — CID 78809657

IUPAC2-bromo-N-[4-(dimethylamino)phenyl]-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)Nc2ccc(N(C)C)cc2)cc1OC
InChIInChI=1S/C16H19BrN2O4S/c1-19(2)12-7-5-11(6-8-12)18-24(20,21)16-10-15(23-4)14(22-3)9-13(16)17/h5-10,18H,1-4H3
InChIKeyVFWNMOCCXUQRNL-UHFFFAOYSA-N
MW415.31 g/mol
LogP3.33
Rot. Bonds6

About 2-bromo-N-[4-(dimethylamino)phenyl]-4,5-dimethoxybenzenesulfonamide

2-bromo-N-[4-(dimethylamino)phenyl]-4,5-dimethoxybenzenesulfonamide (PubChem CID 78809657) has the molecular formula C16H19BrN2O4S and a molecular weight of 415.31 g/mol. Its IUPAC name is 2-bromo-N-[4-(dimethylamino)phenyl]-4,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[4-(dimethylamino)phenyl]-4,5-dimethoxybenzenesulfonamide
PubChem CID78809657
Molecular FormulaC16H19BrN2O4S
Molecular Weight415.31 g/mol
Exact Mass414.02
IUPAC Name2-bromo-N-[4-(dimethylamino)phenyl]-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)Nc2ccc(N(C)C)cc2)cc1OC
InChIInChI=1S/C16H19BrN2O4S/c1-19(2)12-7-5-11(6-8-12)18-24(20,21)16-10-15(23-4)14(22-3)9-13(16)17/h5-10,18H,1-4H3
InChIKeyVFWNMOCCXUQRNL-UHFFFAOYSA-N
XLogP3.33
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.31
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4,5-dimethoxy-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 27658149
N-[4-(dimethylamino)phenyl]-2-methoxy-5-methylsulfonylbenzenesulfonamide
CID 110300283
N-(2H-benzotriazol-5-yl)-2-bromo-4,5-dimethoxybenzenesulfonamide
CID 71861623
2-bromo-N-(2,6-dimethylphenyl)-4,5-dimethoxybenzenesulfonamide
CID 27658198
2-bromo-4,5-dimethoxy-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 43069569
2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide
CID 27658187
2-bromo-N-(2,6-dichlorophenyl)-4,5-dimethoxybenzenesulfonamide
CID 112773648
N-[5-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-2-fluorophenyl]acetamide
CID 30668145
4-bromo-N-[4-(dimethylamino)phenyl]-2-fluorobenzenesulfonamide
CID 116528159
2,4,5-trichloro-N-[4-(dimethylamino)phenyl]benzenesulfonamide
CID 22774991
2,4-dibromo-N-(4-bromo-3-methoxyphenyl)benzenesulfonamide
CID 82861269
5-amino-4-bromo-N-(3-bromophenyl)-2-methoxybenzenesulfonamide
CID 81397536

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(dimethylamino)phenyl]-4,5-dimethoxybenzenesulfonamide?
The IUPAC name of 2-bromo-N-[4-(dimethylamino)phenyl]-4,5-dimethoxybenzenesulfonamide (CID 78809657) is 2-bromo-N-[4-(dimethylamino)phenyl]-4,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[4-(dimethylamino)phenyl]-4,5-dimethoxybenzenesulfonamide?
The canonical SMILES for 2-bromo-N-[4-(dimethylamino)phenyl]-4,5-dimethoxybenzenesulfonamide is COc1cc(Br)c(S(=O)(=O)Nc2ccc(N(C)C)cc2)cc1OC.
What is the InChIKey of 2-bromo-N-[4-(dimethylamino)phenyl]-4,5-dimethoxybenzenesulfonamide?
The InChIKey is VFWNMOCCXUQRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O4S/c1-19(2)12-7-5-11(6-8-12)18-24(20,21)16-10-15(23-4)14(22-3)9-13(16)17/h5-10,18H,1-4H3.
What are the key properties of 2-bromo-N-[4-(dimethylamino)phenyl]-4,5-dimethoxybenzenesulfonamide?
2-bromo-N-[4-(dimethylamino)phenyl]-4,5-dimethoxybenzenesulfonamide has a molecular weight of 415.31 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(dimethylamino)phenyl]-4,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 78809657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).