4-(butan-2-ylsulfonylmethyl)pyridine-2-carbonitrile

C11H14N2O2S — CID 64690171

IUPAC4-(butan-2-ylsulfonylmethyl)pyridine-2-carbonitrile
SMILESCCC(C)S(=O)(=O)Cc1ccnc(C#N)c1
InChIInChI=1S/C11H14N2O2S/c1-3-9(2)16(14,15)8-10-4-5-13-11(6-10)7-12/h4-6,9H,3,8H2,1-2H3
InChIKeyHTFDXMHFCSEKQT-UHFFFAOYSA-N
MW238.31 g/mol
LogP1.67
Rot. Bonds4

About 4-(butan-2-ylsulfonylmethyl)pyridine-2-carbonitrile

4-(butan-2-ylsulfonylmethyl)pyridine-2-carbonitrile (PubChem CID 64690171) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 4-(butan-2-ylsulfonylmethyl)pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-(butan-2-ylsulfonylmethyl)pyridine-2-carbonitrile
PubChem CID64690171
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name4-(butan-2-ylsulfonylmethyl)pyridine-2-carbonitrile
SMILESCCC(C)S(=O)(=O)Cc1ccnc(C#N)c1
InChIInChI=1S/C11H14N2O2S/c1-3-9(2)16(14,15)8-10-4-5-13-11(6-10)7-12/h4-6,9H,3,8H2,1-2H3
InChIKeyHTFDXMHFCSEKQT-UHFFFAOYSA-N
XLogP1.67
TPSA70.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-methylpropylsulfonylmethyl)pyridine-2-carbonitrile
CID 64689751
4-[(2-amino-2-methylpropyl)sulfonylmethyl]pyridine-2-carbonitrile
CID 81189261
4-[[methyl(propan-2-yl)amino]methyl]pyridine-2-carbonitrile
CID 63884796
tert-butyl 2-[(2-cyano-4-pyridinyl)methylsulfonyl]acetate
CID 116688148
4-[(3-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile
CID 64690823
4-[(2-amino-4-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile
CID 81191591
3-[(2-cyano-4-pyridinyl)methyl-propan-2-ylamino]propanoic acid
CID 63883330
4-[[2-methylpropyl(propan-2-yl)amino]methyl]pyridine-2-carbonitrile
CID 63885383
2-[(2-cyano-4-pyridinyl)methyl-methylamino]propanoic acid
CID 63883137
N-butan-2-yl-3-[(2-cyano-4-pyridinyl)methylamino]propanamide
CID 63883080
3-[(2-cyano-4-pyridinyl)methylsulfonyl]benzoic acid
CID 63882358
(2S)-2-amino-3-[(2-cyano-4-pyridinyl)methylsulfanyl]-3-methylbutanoic acid
CID 114189359

Frequently Asked Questions

What is the IUPAC name of 4-(butan-2-ylsulfonylmethyl)pyridine-2-carbonitrile?
The IUPAC name of 4-(butan-2-ylsulfonylmethyl)pyridine-2-carbonitrile (CID 64690171) is 4-(butan-2-ylsulfonylmethyl)pyridine-2-carbonitrile.
What is the SMILES notation for 4-(butan-2-ylsulfonylmethyl)pyridine-2-carbonitrile?
The canonical SMILES for 4-(butan-2-ylsulfonylmethyl)pyridine-2-carbonitrile is CCC(C)S(=O)(=O)Cc1ccnc(C#N)c1.
What is the InChIKey of 4-(butan-2-ylsulfonylmethyl)pyridine-2-carbonitrile?
The InChIKey is HTFDXMHFCSEKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c1-3-9(2)16(14,15)8-10-4-5-13-11(6-10)7-12/h4-6,9H,3,8H2,1-2H3.
What are the key properties of 4-(butan-2-ylsulfonylmethyl)pyridine-2-carbonitrile?
4-(butan-2-ylsulfonylmethyl)pyridine-2-carbonitrile has a molecular weight of 238.31 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butan-2-ylsulfonylmethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 64690171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).