3-(benzotriazol-2-yl)-N-(2-bromoethyl)-5-butan-2-yl-4-hydroxybenzenesulfonamide

C18H21BrN4O3S — CID 18377848

IUPAC3-(benzotriazol-2-yl)-N-(2-bromoethyl)-5-butan-2-yl-4-hydroxybenzenesulfonamide
SMILESCCC(C)c1cc(S(=O)(=O)NCCBr)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C18H21BrN4O3S/c1-3-12(2)14-10-13(27(25,26)20-9-8-19)11-17(18(14)24)23-21-15-6-4-5-7-16(15)22-23/h4-7,10-12,20,24H,3,8-9H2,1-2H3
InChIKeyPYGOFQCNIMZZTK-UHFFFAOYSA-N
MW453.36 g/mol
LogP3.31
Rot. Bonds7

About 3-(benzotriazol-2-yl)-N-(2-bromoethyl)-5-butan-2-yl-4-hydroxybenzenesulfonamide

3-(benzotriazol-2-yl)-N-(2-bromoethyl)-5-butan-2-yl-4-hydroxybenzenesulfonamide (PubChem CID 18377848) has the molecular formula C18H21BrN4O3S and a molecular weight of 453.36 g/mol. Its IUPAC name is 3-(benzotriazol-2-yl)-N-(2-bromoethyl)-5-butan-2-yl-4-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name3-(benzotriazol-2-yl)-N-(2-bromoethyl)-5-butan-2-yl-4-hydroxybenzenesulfonamide
PubChem CID18377848
Molecular FormulaC18H21BrN4O3S
Molecular Weight453.36 g/mol
Exact Mass452.05
IUPAC Name3-(benzotriazol-2-yl)-N-(2-bromoethyl)-5-butan-2-yl-4-hydroxybenzenesulfonamide
SMILESCCC(C)c1cc(S(=O)(=O)NCCBr)cc(-n2nc3ccccc3n2)c1O
InChIInChI=1S/C18H21BrN4O3S/c1-3-12(2)14-10-13(27(25,26)20-9-8-19)11-17(18(14)24)23-21-15-6-4-5-7-16(15)22-23/h4-7,10-12,20,24H,3,8-9H2,1-2H3
InChIKeyPYGOFQCNIMZZTK-UHFFFAOYSA-N
XLogP3.31
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Sodium Benzotriazolyl Butylphenol Sulfonate
CID 23690892
3-(Benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid
CID 9863086
Sodium 2-(benzotriazol-2-yl)-6-butan-2-yl-4-sulfophenolate
CID 102057290
Sodium 3-(benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonic acid
CID 57494948
3-(Benzotriazol-2-yl)-5-butan-2-yl-2-hydroxybenzenesulfonic acid
CID 18179210
3-Benzotriazol-2-yl-5-sec-butyl-4-hydroxybenzenesulfonyl chloride
CID 18377851
3-(Benzotriazol-2-yl)-5-tert-butyl-4-hydroxybenzenesulfonic acid
CID 19844400
2-(2-hydroxy-3-tert-butyl-5-methylphenyl)-2H-benzotriazole-5-sulfonic acid
CID 20199951
2-(5-Tert-butyl-2-hydroxy-3-propan-2-ylphenyl)benzotriazole-5-sulfonic acid
CID 20199953
3-[[3-(Benzotriazol-2-yl)-5-butan-2-yl-4-hydroxyphenyl]sulfonylamino]propyl-diethyl-methylazanium
CID 21032507
3-(Benzotriazol-2-yl)-5-butan-2-yl-4-hydroxybenzenesulfonate
CID 21032511
3-(benzotriazol-2-yl)-5-butan-2-yl-N-[3-(diethylamino)propyl]-4-hydroxybenzenesulfonamide
CID 21032512

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-2-yl)-N-(2-bromoethyl)-5-butan-2-yl-4-hydroxybenzenesulfonamide?
The IUPAC name of 3-(benzotriazol-2-yl)-N-(2-bromoethyl)-5-butan-2-yl-4-hydroxybenzenesulfonamide (CID 18377848) is 3-(benzotriazol-2-yl)-N-(2-bromoethyl)-5-butan-2-yl-4-hydroxybenzenesulfonamide.
What is the SMILES notation for 3-(benzotriazol-2-yl)-N-(2-bromoethyl)-5-butan-2-yl-4-hydroxybenzenesulfonamide?
The canonical SMILES for 3-(benzotriazol-2-yl)-N-(2-bromoethyl)-5-butan-2-yl-4-hydroxybenzenesulfonamide is CCC(C)c1cc(S(=O)(=O)NCCBr)cc(-n2nc3ccccc3n2)c1O.
What is the InChIKey of 3-(benzotriazol-2-yl)-N-(2-bromoethyl)-5-butan-2-yl-4-hydroxybenzenesulfonamide?
The InChIKey is PYGOFQCNIMZZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O3S/c1-3-12(2)14-10-13(27(25,26)20-9-8-19)11-17(18(14)24)23-21-15-6-4-5-7-16(15)22-23/h4-7,10-12,20,24H,3,8-9H2,1-2H3.
What are the key properties of 3-(benzotriazol-2-yl)-N-(2-bromoethyl)-5-butan-2-yl-4-hydroxybenzenesulfonamide?
3-(benzotriazol-2-yl)-N-(2-bromoethyl)-5-butan-2-yl-4-hydroxybenzenesulfonamide has a molecular weight of 453.36 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-2-yl)-N-(2-bromoethyl)-5-butan-2-yl-4-hydroxybenzenesulfonamide is sourced from PubChem (CID 18377848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).