N-(2H-benzotriazol-5-yl)-2-bromo-4,5-dimethoxybenzenesulfonamide

C14H13BrN4O4S — CID 71861623

IUPACN-(2H-benzotriazol-5-yl)-2-bromo-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)Nc2ccc3n[nH]nc3c2)cc1OC
InChIInChI=1S/C14H13BrN4O4S/c1-22-12-6-9(15)14(7-13(12)23-2)24(20,21)18-8-3-4-10-11(5-8)17-19-16-10/h3-7,18H,1-2H3,(H,16,17,19)
InChIKeySMLHXOREVHZGRK-UHFFFAOYSA-N
MW413.25 g/mol
LogP2.54
Rot. Bonds5

About N-(2H-benzotriazol-5-yl)-2-bromo-4,5-dimethoxybenzenesulfonamide

N-(2H-benzotriazol-5-yl)-2-bromo-4,5-dimethoxybenzenesulfonamide (PubChem CID 71861623) has the molecular formula C14H13BrN4O4S and a molecular weight of 413.25 g/mol. Its IUPAC name is N-(2H-benzotriazol-5-yl)-2-bromo-4,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(2H-benzotriazol-5-yl)-2-bromo-4,5-dimethoxybenzenesulfonamide
PubChem CID71861623
Molecular FormulaC14H13BrN4O4S
Molecular Weight413.25 g/mol
Exact Mass411.98
IUPAC NameN-(2H-benzotriazol-5-yl)-2-bromo-4,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(Br)c(S(=O)(=O)Nc2ccc3n[nH]nc3c2)cc1OC
InChIInChI=1S/C14H13BrN4O4S/c1-22-12-6-9(15)14(7-13(12)23-2)24(20,21)18-8-3-4-10-11(5-8)17-19-16-10/h3-7,18H,1-2H3,(H,16,17,19)
InChIKeySMLHXOREVHZGRK-UHFFFAOYSA-N
XLogP2.54
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.25
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-bromo-4,5-dimethoxy-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 27658149
2-bromo-N-[4-(dimethylamino)phenyl]-4,5-dimethoxybenzenesulfonamide
CID 78809657
2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dimethoxybenzenesulfonamide
CID 27658187
2-bromo-4,5-dimethoxy-N-(5-methyl-1H-pyrazol-3-yl)benzenesulfonamide
CID 63822071
N-[5-[(2-bromo-4,5-dimethoxyphenyl)sulfonylamino]-2-fluorophenyl]acetamide
CID 30668145
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-(2,6-dichlorophenyl)-4,5-dimethoxybenzenesulfonamide
CID 112773648
2,4-dibromo-N-(4-bromo-3-methoxyphenyl)benzenesulfonamide
CID 82861269
1-acetyl-5-bromo-N-(3,4-dimethoxyphenyl)-2,3-dihydroindole-6-sulfonamide
CID 46374657
2-bromo-N-(2-ethoxyphenyl)-4,5-dimethoxybenzenesulfonamide
CID 27658176
5-amino-4-bromo-N-(3-bromophenyl)-2-methoxybenzenesulfonamide
CID 81397536

Frequently Asked Questions

What is the IUPAC name of N-(2H-benzotriazol-5-yl)-2-bromo-4,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-(2H-benzotriazol-5-yl)-2-bromo-4,5-dimethoxybenzenesulfonamide (CID 71861623) is N-(2H-benzotriazol-5-yl)-2-bromo-4,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-(2H-benzotriazol-5-yl)-2-bromo-4,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-(2H-benzotriazol-5-yl)-2-bromo-4,5-dimethoxybenzenesulfonamide is COc1cc(Br)c(S(=O)(=O)Nc2ccc3n[nH]nc3c2)cc1OC.
What is the InChIKey of N-(2H-benzotriazol-5-yl)-2-bromo-4,5-dimethoxybenzenesulfonamide?
The InChIKey is SMLHXOREVHZGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O4S/c1-22-12-6-9(15)14(7-13(12)23-2)24(20,21)18-8-3-4-10-11(5-8)17-19-16-10/h3-7,18H,1-2H3,(H,16,17,19).
What are the key properties of N-(2H-benzotriazol-5-yl)-2-bromo-4,5-dimethoxybenzenesulfonamide?
N-(2H-benzotriazol-5-yl)-2-bromo-4,5-dimethoxybenzenesulfonamide has a molecular weight of 413.25 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2H-benzotriazol-5-yl)-2-bromo-4,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 71861623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).