5-chloro-2-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide

C14H19ClN2O3S — CID 103833845

IUPAC5-chloro-2-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
SMILESCC(C)(C)C(CCO)NS(=O)(=O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C14H19ClN2O3S/c1-14(2,3)13(6-7-18)17-21(19,20)12-8-11(15)5-4-10(12)9-16/h4-5,8,13,17-18H,6-7H2,1-3H3
InChIKeyFYNQDGJUBITWAM-UHFFFAOYSA-N
MW330.84 g/mol
LogP2.29
Rot. Bonds5

About 5-chloro-2-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide

5-chloro-2-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide (PubChem CID 103833845) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is 5-chloro-2-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
PubChem CID103833845
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name5-chloro-2-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
SMILESCC(C)(C)C(CCO)NS(=O)(=O)c1cc(Cl)ccc1C#N
InChIInChI=1S/C14H19ClN2O3S/c1-14(2,3)13(6-7-18)17-21(19,20)12-8-11(15)5-4-10(12)9-16/h4-5,8,13,17-18H,6-7H2,1-3H3
InChIKeyFYNQDGJUBITWAM-UHFFFAOYSA-N
XLogP2.29
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 103833830
2-amino-5-chloro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 106348107
5-chloro-2-cyano-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 79255611
5-[(5-chloro-2-cyanophenyl)sulfonylamino]hexanoic acid
CID 82846463
5-chloro-2-cyano-N-(3-hydroxypropyl)benzenesulfonamide
CID 43501464
5-chloro-2-cyano-N-(3-hydroxy-2-methylpropyl)benzenesulfonamide
CID 65034730
3-amino-5-chloro-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 106348102
2-[(5-chloro-2-cyanophenyl)sulfonylamino]-3-methylpentanoic acid
CID 43245317
2,5-dichloro-N-(1-chloro-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 106356551
2,3,4-trifluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 103833824
2-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)pyridine-3-sulfonamide
CID 106546179
5-chloro-N-(2-chloroprop-2-enyl)-2-cyanobenzenesulfonamide
CID 115753553

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide (CID 103833845) is 5-chloro-2-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide is CC(C)(C)C(CCO)NS(=O)(=O)c1cc(Cl)ccc1C#N.
What is the InChIKey of 5-chloro-2-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
The InChIKey is FYNQDGJUBITWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-14(2,3)13(6-7-18)17-21(19,20)12-8-11(15)5-4-10(12)9-16/h4-5,8,13,17-18H,6-7H2,1-3H3.
What are the key properties of 5-chloro-2-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide?
5-chloro-2-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide has a molecular weight of 330.84 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-cyano-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide is sourced from PubChem (CID 103833845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).