2-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile

C11H11Cl2NO2S — CID 66105567

IUPAC2-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile
SMILESCC(CCl)CS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C11H11Cl2NO2S/c1-8(5-12)7-17(15,16)10-3-2-9(6-14)11(13)4-10/h2-4,8H,5,7H2,1H3
InChIKeyVZIPFCRHVZSOEC-UHFFFAOYSA-N
MW292.19 g/mol
LogP2.86
Rot. Bonds4

About 2-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile

2-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile (PubChem CID 66105567) has the molecular formula C11H11Cl2NO2S and a molecular weight of 292.19 g/mol. Its IUPAC name is 2-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile
PubChem CID66105567
Molecular FormulaC11H11Cl2NO2S
Molecular Weight292.19 g/mol
Exact Mass290.99
IUPAC Name2-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile
SMILESCC(CCl)CS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C11H11Cl2NO2S/c1-8(5-12)7-17(15,16)10-3-2-9(6-14)11(13)4-10/h2-4,8H,5,7H2,1H3
InChIKeyVZIPFCRHVZSOEC-UHFFFAOYSA-N
XLogP2.86
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.19
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-cyano-N-propan-2-ylbenzenesulfonamide
CID 112684851
3-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile
CID 66104910
3-chloro-N-(4-chloro-3-cyanophenyl)-2-methylpropane-1-sulfonamide
CID 79585540
2-(3-chloro-2-methylpropyl)sulfonyl-6-methylpyridine-3-carbonitrile
CID 66103349
3-chloro-4-cyano-N-(2-methoxypropyl)benzenesulfonamide
CID 102697592
3-chloro-4-cyano-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 115755311
3-chloro-4-cyano-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 112690747
3-chloro-4-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 115588788
N-(5-bromo-2-cyanophenyl)-3-chloro-2-methylpropane-1-sulfonamide
CID 107800429
3-(3-chloro-2-methylpropyl)sulfonylpyridazine-4-carbonitrile
CID 80514402
3-chloro-4-cyano-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 115591030
(2R)-N-(3-chloro-4-cyanophenyl)sulfonyl-4-methoxy-2-methylbutanamide
CID 96563455

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile?
The IUPAC name of 2-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile (CID 66105567) is 2-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile.
What is the SMILES notation for 2-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile?
The canonical SMILES for 2-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile is CC(CCl)CS(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile?
The InChIKey is VZIPFCRHVZSOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2NO2S/c1-8(5-12)7-17(15,16)10-3-2-9(6-14)11(13)4-10/h2-4,8H,5,7H2,1H3.
What are the key properties of 2-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile?
2-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile has a molecular weight of 292.19 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-chloro-2-methylpropyl)sulfonylbenzonitrile is sourced from PubChem (CID 66105567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).