N-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-4-ylmethyl)butan-2-amine

C18H24N2O2S — CID 46999308

IUPACN-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-4-ylmethyl)butan-2-amine
SMILESCCC(C)N(Cc1ccncc1)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H24N2O2S/c1-4-15(2)20(14-17-9-11-19-12-10-17)13-16-5-7-18(8-6-16)23(3,21)22/h5-12,15H,4,13-14H2,1-3H3
InChIKeyYGESBPTZSRIMGF-UHFFFAOYSA-N
MW332.47 g/mol
LogP3.29
Rot. Bonds7

About N-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-4-ylmethyl)butan-2-amine

N-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-4-ylmethyl)butan-2-amine (PubChem CID 46999308) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is N-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-4-ylmethyl)butan-2-amine.

Molecular Properties

Compound NameN-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-4-ylmethyl)butan-2-amine
PubChem CID46999308
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC NameN-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-4-ylmethyl)butan-2-amine
SMILESCCC(C)N(Cc1ccncc1)Cc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C18H24N2O2S/c1-4-15(2)20(14-17-9-11-19-12-10-17)13-16-5-7-18(8-6-16)23(3,21)22/h5-12,15H,4,13-14H2,1-3H3
InChIKeyYGESBPTZSRIMGF-UHFFFAOYSA-N
XLogP3.29
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-4-ylmethyl)butan-2-amine?
The IUPAC name of N-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-4-ylmethyl)butan-2-amine (CID 46999308) is N-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-4-ylmethyl)butan-2-amine.
What is the SMILES notation for N-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-4-ylmethyl)butan-2-amine?
The canonical SMILES for N-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-4-ylmethyl)butan-2-amine is CCC(C)N(Cc1ccncc1)Cc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-4-ylmethyl)butan-2-amine?
The InChIKey is YGESBPTZSRIMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-4-15(2)20(14-17-9-11-19-12-10-17)13-16-5-7-18(8-6-16)23(3,21)22/h5-12,15H,4,13-14H2,1-3H3.
What are the key properties of N-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-4-ylmethyl)butan-2-amine?
N-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-4-ylmethyl)butan-2-amine has a molecular weight of 332.47 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfonylphenyl)methyl]-N-(pyridin-4-ylmethyl)butan-2-amine is sourced from PubChem (CID 46999308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).