4-bromo-N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]benzenesulfonamide

C18H16BrNO4S2 — CID 71548701

IUPAC4-bromo-N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(SCCO)c(O)c2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrNO4S2/c19-12-5-7-13(8-6-12)26(23,24)20-16-11-17(25-10-9-21)18(22)15-4-2-1-3-14(15)16/h1-8,11,20-22H,9-10H2
InChIKeyODMJONVAIDBEGK-UHFFFAOYSA-N
MW454.37 g/mol
LogP4.19
Rot. Bonds6

About 4-bromo-N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]benzenesulfonamide

4-bromo-N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]benzenesulfonamide (PubChem CID 71548701) has the molecular formula C18H16BrNO4S2 and a molecular weight of 454.37 g/mol. Its IUPAC name is 4-bromo-N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]benzenesulfonamide
PubChem CID71548701
Molecular FormulaC18H16BrNO4S2
Molecular Weight454.37 g/mol
Exact Mass452.97
IUPAC Name4-bromo-N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(SCCO)c(O)c2ccccc12)c1ccc(Br)cc1
InChIInChI=1S/C18H16BrNO4S2/c19-12-5-7-13(8-6-12)26(23,24)20-16-11-17(25-10-9-21)18(22)15-4-2-1-3-14(15)16/h1-8,11,20-22H,9-10H2
InChIKeyODMJONVAIDBEGK-UHFFFAOYSA-N
XLogP4.19
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.37
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 1309516
2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 1184112
N-(3-benzylsulfanyl-4-hydroxynaphthalen-1-yl)-4-methylbenzenesulfonamide
CID 1297152
4-bromo-N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]benzenesulfonamide;ethane
CID 144610825
3-[4-[(4-bromophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]propanoic acid
CID 166635591
4-bromo-N-[4-[(4-bromophenyl)sulfonylamino]naphthalen-1-yl]benzenesulfonamide
CID 5259114
N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethyl)benzenesulfonamide
CID 122674263
N-[4-hydroxy-3-(2-hydroxyprop-2-enylsulfanyl)naphthalen-1-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122674267
(2S)-2-[1-hydroxy-4-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylpropanoate
CID 7720329
4-bromo-N-(3-butylsulfanyl-4-hydroxynaphthalen-1-yl)benzenesulfonamide;4-bromo-N-[4-hydroxy-3-(2-oxopropylsulfanyl)naphthalen-1-yl]benzenesulfonamide;4-bromo-N-(4-hydroxy-3-pentylnaphthalen-1-yl)benzenesulfonamide;4-bromo-N-(4-hydroxy-3-propylsulfanylnaphthalen-1-yl)benzenesulfonamide;N-[4-hydroxy-3-(3-oxobutyl)naphthalen-1-yl]thiophene-2-sulfonamide
CID 159032204
2-[4-[(3-chloro-4-fluorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 89493584
4-[[S-(4-bromophenyl)-N-methylsulfonimidoyl]amino]-2-(1H-1,2,4-triazol-5-ylmethylsulfanyl)naphthalen-1-ol
CID 172538397

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]benzenesulfonamide (CID 71548701) is 4-bromo-N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]benzenesulfonamide is O=S(=O)(Nc1cc(SCCO)c(O)c2ccccc12)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]benzenesulfonamide?
The InChIKey is ODMJONVAIDBEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO4S2/c19-12-5-7-13(8-6-12)26(23,24)20-16-11-17(25-10-9-21)18(22)15-4-2-1-3-14(15)16/h1-8,11,20-22H,9-10H2.
What are the key properties of 4-bromo-N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]benzenesulfonamide?
4-bromo-N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]benzenesulfonamide has a molecular weight of 454.37 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-hydroxy-3-(2-hydroxyethylsulfanyl)naphthalen-1-yl]benzenesulfonamide is sourced from PubChem (CID 71548701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).