3,5-dichloro-N-(3-cyano-3-methylbutyl)-2-hydroxybenzenesulfonamide

C12H14Cl2N2O3S — CID 167781695

IUPAC3,5-dichloro-N-(3-cyano-3-methylbutyl)-2-hydroxybenzenesulfonamide
SMILESCC(C)(C#N)CCNS(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C12H14Cl2N2O3S/c1-12(2,7-15)3-4-16-20(18,19)10-6-8(13)5-9(14)11(10)17/h5-6,16-17H,3-4H2,1-2H3
InChIKeyBQVXCSIWSIWYDD-UHFFFAOYSA-N
MW337.23 g/mol
LogP2.92
Rot. Bonds5

About 3,5-dichloro-N-(3-cyano-3-methylbutyl)-2-hydroxybenzenesulfonamide

3,5-dichloro-N-(3-cyano-3-methylbutyl)-2-hydroxybenzenesulfonamide (PubChem CID 167781695) has the molecular formula C12H14Cl2N2O3S and a molecular weight of 337.23 g/mol. Its IUPAC name is 3,5-dichloro-N-(3-cyano-3-methylbutyl)-2-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-N-(3-cyano-3-methylbutyl)-2-hydroxybenzenesulfonamide
PubChem CID167781695
Molecular FormulaC12H14Cl2N2O3S
Molecular Weight337.23 g/mol
Exact Mass336.01
IUPAC Name3,5-dichloro-N-(3-cyano-3-methylbutyl)-2-hydroxybenzenesulfonamide
SMILESCC(C)(C#N)CCNS(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C12H14Cl2N2O3S/c1-12(2,7-15)3-4-16-20(18,19)10-6-8(13)5-9(14)11(10)17/h5-6,16-17H,3-4H2,1-2H3
InChIKeyBQVXCSIWSIWYDD-UHFFFAOYSA-N
XLogP2.92
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_A(43)', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-[(4-chlorophenyl)methyl]-2-hydroxybenzenesulfonamide
CID 21227266
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3,5-dichloro-2-hydroxybenzenesulfonamide
CID 3867018
2,2-dimethyl-6-(2,4,6-trichloroanilino)hexanenitrile
CID 106709051
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3,5-dichloro-2-hydroxybenzenesulfonamide
CID 4524167
3-amino-5-chloro-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide
CID 114380295
3,5-Dichloro-2-hydroxybenzenesulfonic acid disodium salt
CID 87271498
5-(2,5-dichlorophenyl)sulfonyl-2,2-dimethylpentanenitrile
CID 65263232
3,5-dichloro-2-hydroxy-N-(2,3,4,5-tetrachlorophenyl)benzenesulfonamide
CID 22763232
3,5-dichloro-N-[2-[ethyl-(3-methylcyclohex-3-en-1-yl)amino]ethyl]-2-hydroxybenzenesulfonamide
CID 143498150
barium(2+);bis(3,5-dichloro-2-hydroxybenzenesulfonate)
CID 139842253
5-chloro-3-(3-cyano-3-methylbutyl)sulfonyl-2-fluorobenzoic acid
CID 65252885
2,5-dichloro-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
CID 63225908

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(3-cyano-3-methylbutyl)-2-hydroxybenzenesulfonamide?
The IUPAC name of 3,5-dichloro-N-(3-cyano-3-methylbutyl)-2-hydroxybenzenesulfonamide (CID 167781695) is 3,5-dichloro-N-(3-cyano-3-methylbutyl)-2-hydroxybenzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-N-(3-cyano-3-methylbutyl)-2-hydroxybenzenesulfonamide?
The canonical SMILES for 3,5-dichloro-N-(3-cyano-3-methylbutyl)-2-hydroxybenzenesulfonamide is CC(C)(C#N)CCNS(=O)(=O)c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 3,5-dichloro-N-(3-cyano-3-methylbutyl)-2-hydroxybenzenesulfonamide?
The InChIKey is BQVXCSIWSIWYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3S/c1-12(2,7-15)3-4-16-20(18,19)10-6-8(13)5-9(14)11(10)17/h5-6,16-17H,3-4H2,1-2H3.
What are the key properties of 3,5-dichloro-N-(3-cyano-3-methylbutyl)-2-hydroxybenzenesulfonamide?
3,5-dichloro-N-(3-cyano-3-methylbutyl)-2-hydroxybenzenesulfonamide has a molecular weight of 337.23 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-(3-cyano-3-methylbutyl)-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 167781695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).