3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxyphenyl]propyl-propylsulfamic acid

C17H21BrN4O4S — CID 136739935

IUPAC3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxyphenyl]propyl-propylsulfamic acid
SMILESCCCN(CCCc1ccc(/N=N/c2ccc(Br)cn2)c(O)c1)S(=O)(=O)O
InChIInChI=1S/C17H21BrN4O4S/c1-2-9-22(27(24,25)26)10-3-4-13-5-7-15(16(23)11-13)20-21-17-8-6-14(18)12-19-17/h5-8,11-12,23H,2-4,9-10H2,1H3,(H,24,25,26)/b21-20+
InChIKeyVXKCCNMAZRJDGW-QZQOTICOSA-N
MW457.35 g/mol
LogP4.41
Rot. Bonds9

About 3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxyphenyl]propyl-propylsulfamic acid

3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxyphenyl]propyl-propylsulfamic acid (PubChem CID 136739935) has the molecular formula C17H21BrN4O4S and a molecular weight of 457.35 g/mol. Its IUPAC name is 3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxyphenyl]propyl-propylsulfamic acid.

Molecular Properties

Compound Name3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxyphenyl]propyl-propylsulfamic acid
PubChem CID136739935
Molecular FormulaC17H21BrN4O4S
Molecular Weight457.35 g/mol
Exact Mass456.05
IUPAC Name3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxyphenyl]propyl-propylsulfamic acid
SMILESCCCN(CCCc1ccc(/N=N/c2ccc(Br)cn2)c(O)c1)S(=O)(=O)O
InChIInChI=1S/C17H21BrN4O4S/c1-2-9-22(27(24,25)26)10-3-4-13-5-7-15(16(23)11-13)20-21-17-8-6-14(18)12-19-17/h5-8,11-12,23H,2-4,9-10H2,1H3,(H,24,25,26)/b21-20+
InChIKeyVXKCCNMAZRJDGW-QZQOTICOSA-N
XLogP4.41
TPSA115.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 137221730
CID 137221730
sodium 3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxy-N-propylanilino]propane-1-sulfonate
CID 135528952
2-[(5-bromo-2-pyridinyl)diazenyl]-5-(dimethylamino)phenol
CID 135552954
1-Propanesulfonic acid, 3-[[4-[(5-bromo-2-pyridinyl)azo]-3-hydroxyphenyl]propylamino]-, disodium salt, dihydrate
CID 171382408
sodium;2-[(5-bromo-2-pyridinyl)diazenyl]-5-(diethylamino)phenol;tetraphenylboranuide
CID 174763131
2-[(2-hydroxy-5-pentylphenyl)diazenyl]-4-pentylphenol
CID 177435074
2-[(5-chloro-2-pyridinyl)diazenyl]-5-(diethylamino)phenol;2-[(5-chloro-2-pyridinyl)diazenyl]-5-(diethylamino)phenolate;cobalt;hydrochloride
CID 170845642
5-bromo-2-(ethylamino)-N-(2-hydroxyethyl)-N-propylpyridine-3-sulfonamide
CID 62157146
N'-(5-bromo-2-pyridinyl)-N,N-dimethylethanimidamide
CID 66746222
2-[(3-bromo-2-pyridinyl)diazenyl]-5-(diethylamino)phenol
CID 136611798
2-[4-[3-[(3-bromophenyl)sulfonyl-propylamino]propyl]phenoxy]-2-methylpropanoic acid
CID 58713313
(5-bromo-2-pyridinyl)-propan-2-yldiazene
CID 91176220

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxyphenyl]propyl-propylsulfamic acid?
The IUPAC name of 3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxyphenyl]propyl-propylsulfamic acid (CID 136739935) is 3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxyphenyl]propyl-propylsulfamic acid.
What is the SMILES notation for 3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxyphenyl]propyl-propylsulfamic acid?
The canonical SMILES for 3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxyphenyl]propyl-propylsulfamic acid is CCCN(CCCc1ccc(/N=N/c2ccc(Br)cn2)c(O)c1)S(=O)(=O)O.
What is the InChIKey of 3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxyphenyl]propyl-propylsulfamic acid?
The InChIKey is VXKCCNMAZRJDGW-QZQOTICOSA-N. The full InChI is InChI=1S/C17H21BrN4O4S/c1-2-9-22(27(24,25)26)10-3-4-13-5-7-15(16(23)11-13)20-21-17-8-6-14(18)12-19-17/h5-8,11-12,23H,2-4,9-10H2,1H3,(H,24,25,26)/b21-20+.
What are the key properties of 3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxyphenyl]propyl-propylsulfamic acid?
3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxyphenyl]propyl-propylsulfamic acid has a molecular weight of 457.35 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-bromo-2-pyridinyl)diazenyl]-3-hydroxyphenyl]propyl-propylsulfamic acid is sourced from PubChem (CID 136739935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).