1-(2,4-dimethylphenyl)sulfonyl-3-propylcyclobutane-1-carbonitrile

C16H21NO2S — CID 65013983

IUPAC1-(2,4-dimethylphenyl)sulfonyl-3-propylcyclobutane-1-carbonitrile
SMILESCCCC1CC(C#N)(S(=O)(=O)c2ccc(C)cc2C)C1
InChIInChI=1S/C16H21NO2S/c1-4-5-14-9-16(10-14,11-17)20(18,19)15-7-6-12(2)8-13(15)3/h6-8,14H,4-5,9-10H2,1-3H3
InChIKeyKNHJQHWFJRMGQM-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.55
Rot. Bonds4

About 1-(2,4-dimethylphenyl)sulfonyl-3-propylcyclobutane-1-carbonitrile

1-(2,4-dimethylphenyl)sulfonyl-3-propylcyclobutane-1-carbonitrile (PubChem CID 65013983) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)sulfonyl-3-propylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)sulfonyl-3-propylcyclobutane-1-carbonitrile
PubChem CID65013983
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name1-(2,4-dimethylphenyl)sulfonyl-3-propylcyclobutane-1-carbonitrile
SMILESCCCC1CC(C#N)(S(=O)(=O)c2ccc(C)cc2C)C1
InChIInChI=1S/C16H21NO2S/c1-4-5-14-9-16(10-14,11-17)20(18,19)15-7-6-12(2)8-13(15)3/h6-8,14H,4-5,9-10H2,1-3H3
InChIKeyKNHJQHWFJRMGQM-UHFFFAOYSA-N
XLogP3.55
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-dimethylphenyl)sulfonyl-3,3-dimethylcyclobutane-1-carbonitrile
CID 64997883
1-(2,5-dimethylphenyl)sulfonylcyclobutane-1-carbonitrile
CID 43519420
1-(2,5-dichlorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile
CID 64998191
1-(2,5-difluorophenyl)sulfonyl-3-ethylcyclobutane-1-carbonitrile
CID 64997987
1-(4-methoxy-2-methylphenyl)sulfonylcyclobutane-1-carbonitrile
CID 117032338
3-(2,4-dimethylphenyl)sulfonylpropanenitrile
CID 28753115
3-[(2,4-dimethylphenyl)sulfonylmethyl]azetidine
CID 117032073
N-(cyclopropylmethyl)-2,4-dimethyl-N-prop-2-ynylbenzenesulfonamide
CID 113334751
1-(2-methylphenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile
CID 66093196
2-(2,4-dimethylphenyl)sulfonyl-4,4-dimethylcyclohexan-1-amine
CID 64640842
N-[1-(1-adamantyl)propyl]-2,4-dimethylbenzenesulfonamide
CID 22201487
1-(2,4-dimethylphenyl)sulfonyl-2-methylcyclobutane-1-carboxylic acid
CID 66431972

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)sulfonyl-3-propylcyclobutane-1-carbonitrile?
The IUPAC name of 1-(2,4-dimethylphenyl)sulfonyl-3-propylcyclobutane-1-carbonitrile (CID 65013983) is 1-(2,4-dimethylphenyl)sulfonyl-3-propylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(2,4-dimethylphenyl)sulfonyl-3-propylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-(2,4-dimethylphenyl)sulfonyl-3-propylcyclobutane-1-carbonitrile is CCCC1CC(C#N)(S(=O)(=O)c2ccc(C)cc2C)C1.
What is the InChIKey of 1-(2,4-dimethylphenyl)sulfonyl-3-propylcyclobutane-1-carbonitrile?
The InChIKey is KNHJQHWFJRMGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-4-5-14-9-16(10-14,11-17)20(18,19)15-7-6-12(2)8-13(15)3/h6-8,14H,4-5,9-10H2,1-3H3.
What are the key properties of 1-(2,4-dimethylphenyl)sulfonyl-3-propylcyclobutane-1-carbonitrile?
1-(2,4-dimethylphenyl)sulfonyl-3-propylcyclobutane-1-carbonitrile has a molecular weight of 291.42 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)sulfonyl-3-propylcyclobutane-1-carbonitrile is sourced from PubChem (CID 65013983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).