4-(4-aminobutan-2-ylsulfonylmethyl)-2-methoxybenzonitrile

C13H18N2O3S — CID 106794559

IUPAC4-(4-aminobutan-2-ylsulfonylmethyl)-2-methoxybenzonitrile
SMILESCOc1cc(CS(=O)(=O)C(C)CCN)ccc1C#N
InChIInChI=1S/C13H18N2O3S/c1-10(5-6-14)19(16,17)9-11-3-4-12(8-15)13(7-11)18-2/h3-4,7,10H,5-6,9,14H2,1-2H3
InChIKeyZFPRURGWGOTFBK-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.22
Rot. Bonds6

About 4-(4-aminobutan-2-ylsulfonylmethyl)-2-methoxybenzonitrile

4-(4-aminobutan-2-ylsulfonylmethyl)-2-methoxybenzonitrile (PubChem CID 106794559) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 4-(4-aminobutan-2-ylsulfonylmethyl)-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-(4-aminobutan-2-ylsulfonylmethyl)-2-methoxybenzonitrile
PubChem CID106794559
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name4-(4-aminobutan-2-ylsulfonylmethyl)-2-methoxybenzonitrile
SMILESCOc1cc(CS(=O)(=O)C(C)CCN)ccc1C#N
InChIInChI=1S/C13H18N2O3S/c1-10(5-6-14)19(16,17)9-11-3-4-12(8-15)13(7-11)18-2/h3-4,7,10H,5-6,9,14H2,1-2H3
InChIKeyZFPRURGWGOTFBK-UHFFFAOYSA-N
XLogP1.22
TPSA93.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-bromo-4-methoxyphenyl)methylsulfonyl]butan-1-amine
CID 81195407
3-[(3-methoxyphenyl)methylsulfonyl]butan-1-amine
CID 81195040
2-methoxy-4-(pentylsulfonylmethyl)benzonitrile
CID 107766801
2-methoxy-4-(propan-2-ylsulfanylmethyl)benzonitrile
CID 106791640
4-(iodomethyl)-2-methoxybenzonitrile
CID 106794525
2-methoxy-4-(4-methylpentan-2-yloxymethyl)benzonitrile
CID 106788539
(2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid
CID 106792601
4-(butan-2-yloxymethyl)-2-methoxybenzonitrile
CID 106788590
4-(tert-butylsulfinylmethyl)-2-methoxybenzonitrile
CID 106794411
(2S)-2-amino-3-[(4-cyano-3-methoxyphenyl)methylsulfanyl]-3-methylbutanoic acid
CID 106443476
2-methoxy-4-(3-methoxypropylsulfinylmethyl)benzonitrile
CID 106794395
3-[(3-cyano-4-fluorophenyl)methylsulfonyl]butanoic acid
CID 107881372

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobutan-2-ylsulfonylmethyl)-2-methoxybenzonitrile?
The IUPAC name of 4-(4-aminobutan-2-ylsulfonylmethyl)-2-methoxybenzonitrile (CID 106794559) is 4-(4-aminobutan-2-ylsulfonylmethyl)-2-methoxybenzonitrile.
What is the SMILES notation for 4-(4-aminobutan-2-ylsulfonylmethyl)-2-methoxybenzonitrile?
The canonical SMILES for 4-(4-aminobutan-2-ylsulfonylmethyl)-2-methoxybenzonitrile is COc1cc(CS(=O)(=O)C(C)CCN)ccc1C#N.
What is the InChIKey of 4-(4-aminobutan-2-ylsulfonylmethyl)-2-methoxybenzonitrile?
The InChIKey is ZFPRURGWGOTFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-10(5-6-14)19(16,17)9-11-3-4-12(8-15)13(7-11)18-2/h3-4,7,10H,5-6,9,14H2,1-2H3.
What are the key properties of 4-(4-aminobutan-2-ylsulfonylmethyl)-2-methoxybenzonitrile?
4-(4-aminobutan-2-ylsulfonylmethyl)-2-methoxybenzonitrile has a molecular weight of 282.37 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutan-2-ylsulfonylmethyl)-2-methoxybenzonitrile is sourced from PubChem (CID 106794559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).