N-[3-(aminomethyl)pentan-3-yl]-2-methyl-5-methylsulfonylbenzamide

C15H24N2O3S — CID 119570598

IUPACN-[3-(aminomethyl)pentan-3-yl]-2-methyl-5-methylsulfonylbenzamide
SMILESCCC(CC)(CN)NC(=O)c1cc(S(C)(=O)=O)ccc1C
InChIInChI=1S/C15H24N2O3S/c1-5-15(6-2,10-16)17-14(18)13-9-12(21(4,19)20)8-7-11(13)3/h7-9H,5-6,10,16H2,1-4H3,(H,17,18)
InChIKeyCHCSKGXGDQZUAH-UHFFFAOYSA-N
MW312.44 g/mol
LogP1.65
Rot. Bonds6

About N-[3-(aminomethyl)pentan-3-yl]-2-methyl-5-methylsulfonylbenzamide

N-[3-(aminomethyl)pentan-3-yl]-2-methyl-5-methylsulfonylbenzamide (PubChem CID 119570598) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2-methyl-5-methylsulfonylbenzamide
PubChem CID119570598
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2-methyl-5-methylsulfonylbenzamide
SMILESCCC(CC)(CN)NC(=O)c1cc(S(C)(=O)=O)ccc1C
InChIInChI=1S/C15H24N2O3S/c1-5-15(6-2,10-16)17-14(18)13-9-12(21(4,19)20)8-7-11(13)3/h7-9H,5-6,10,16H2,1-4H3,(H,17,18)
InChIKeyCHCSKGXGDQZUAH-UHFFFAOYSA-N
XLogP1.65
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-methyl-5-methylsulfonylbenzamide (CID 119570598) is N-[3-(aminomethyl)pentan-3-yl]-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2-methyl-5-methylsulfonylbenzamide is CCC(CC)(CN)NC(=O)c1cc(S(C)(=O)=O)ccc1C.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is CHCSKGXGDQZUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-5-15(6-2,10-16)17-14(18)13-9-12(21(4,19)20)8-7-11(13)3/h7-9H,5-6,10,16H2,1-4H3,(H,17,18).
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2-methyl-5-methylsulfonylbenzamide?
N-[3-(aminomethyl)pentan-3-yl]-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 312.44 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-2-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 119570598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).