3-(aminomethyl)-N-[(1-methoxycyclobutyl)methyl]-4-methylbenzenesulfonamide

C14H22N2O3S — CID 106091014

IUPAC3-(aminomethyl)-N-[(1-methoxycyclobutyl)methyl]-4-methylbenzenesulfonamide
SMILESCOC1(CNS(=O)(=O)c2ccc(C)c(CN)c2)CCC1
InChIInChI=1S/C14H22N2O3S/c1-11-4-5-13(8-12(11)9-15)20(17,18)16-10-14(19-2)6-3-7-14/h4-5,8,16H,3,6-7,9-10,15H2,1-2H3
InChIKeyAFYKGHKHVAOUSK-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.30
Rot. Bonds6

About 3-(aminomethyl)-N-[(1-methoxycyclobutyl)methyl]-4-methylbenzenesulfonamide

3-(aminomethyl)-N-[(1-methoxycyclobutyl)methyl]-4-methylbenzenesulfonamide (PubChem CID 106091014) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[(1-methoxycyclobutyl)methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-[(1-methoxycyclobutyl)methyl]-4-methylbenzenesulfonamide
PubChem CID106091014
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name3-(aminomethyl)-N-[(1-methoxycyclobutyl)methyl]-4-methylbenzenesulfonamide
SMILESCOC1(CNS(=O)(=O)c2ccc(C)c(CN)c2)CCC1
InChIInChI=1S/C14H22N2O3S/c1-11-4-5-13(8-12(11)9-15)20(17,18)16-10-14(19-2)6-3-7-14/h4-5,8,16H,3,6-7,9-10,15H2,1-2H3
InChIKeyAFYKGHKHVAOUSK-UHFFFAOYSA-N
XLogP1.30
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-2-ethyl-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide
CID 106090964
3-chloro-4-(hydroxymethyl)-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide
CID 106001077
N-[(1-methoxycyclobutyl)methyl]-4-[2-(methylamino)ethyl]benzenesulfonamide
CID 106091027
4-(aminomethyl)-2-methoxy-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide
CID 106091011
4-cyano-N-[(1-methoxycyclobutyl)methyl]benzenesulfonamide
CID 103990185
5-cyano-N-[(1-methoxycyclobutyl)methyl]-2-methylbenzenesulfonamide
CID 103990150
3-(aminomethyl)-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 106064650
1-(2,5-dimethylphenyl)-N-[(1-methoxycyclobutyl)methyl]methanamine
CID 113362738
3-(aminomethyl)-4-methyl-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 114141448
N-[[1-(aminomethyl)cyclopentyl]methyl]-3,4-dimethylbenzenesulfonamide
CID 115365882
5-fluoro-N-[(1-methoxycyclobutyl)methyl]-2-(methylaminomethyl)benzenesulfonamide
CID 106090970
3-(aminomethyl)-4-methyl-N-(2,2,3,3-tetramethylcyclopropyl)benzenesulfonamide
CID 79357481

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[(1-methoxycyclobutyl)methyl]-4-methylbenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-N-[(1-methoxycyclobutyl)methyl]-4-methylbenzenesulfonamide (CID 106091014) is 3-(aminomethyl)-N-[(1-methoxycyclobutyl)methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-[(1-methoxycyclobutyl)methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-[(1-methoxycyclobutyl)methyl]-4-methylbenzenesulfonamide is COC1(CNS(=O)(=O)c2ccc(C)c(CN)c2)CCC1.
What is the InChIKey of 3-(aminomethyl)-N-[(1-methoxycyclobutyl)methyl]-4-methylbenzenesulfonamide?
The InChIKey is AFYKGHKHVAOUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-11-4-5-13(8-12(11)9-15)20(17,18)16-10-14(19-2)6-3-7-14/h4-5,8,16H,3,6-7,9-10,15H2,1-2H3.
What are the key properties of 3-(aminomethyl)-N-[(1-methoxycyclobutyl)methyl]-4-methylbenzenesulfonamide?
3-(aminomethyl)-N-[(1-methoxycyclobutyl)methyl]-4-methylbenzenesulfonamide has a molecular weight of 298.41 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[(1-methoxycyclobutyl)methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 106091014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).