N-(furan-3-ylmethyl)-2-(4-methylphenyl)sulfonylethanamine

C14H17NO3S — CID 106512322

IUPACN-(furan-3-ylmethyl)-2-(4-methylphenyl)sulfonylethanamine
SMILESCc1ccc(S(=O)(=O)CCNCc2ccoc2)cc1
InChIInChI=1S/C14H17NO3S/c1-12-2-4-14(5-3-12)19(16,17)9-7-15-10-13-6-8-18-11-13/h2-6,8,11,15H,7,9-10H2,1H3
InChIKeySKQIITXVXMPMCU-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.15
Rot. Bonds6

About N-(furan-3-ylmethyl)-2-(4-methylphenyl)sulfonylethanamine

N-(furan-3-ylmethyl)-2-(4-methylphenyl)sulfonylethanamine (PubChem CID 106512322) has the molecular formula C14H17NO3S and a molecular weight of 279.36 g/mol. Its IUPAC name is N-(furan-3-ylmethyl)-2-(4-methylphenyl)sulfonylethanamine.

Molecular Properties

Compound NameN-(furan-3-ylmethyl)-2-(4-methylphenyl)sulfonylethanamine
PubChem CID106512322
Molecular FormulaC14H17NO3S
Molecular Weight279.36 g/mol
Exact Mass279.09
IUPAC NameN-(furan-3-ylmethyl)-2-(4-methylphenyl)sulfonylethanamine
SMILESCc1ccc(S(=O)(=O)CCNCc2ccoc2)cc1
InChIInChI=1S/C14H17NO3S/c1-12-2-4-14(5-3-12)19(16,17)9-7-15-10-13-6-8-18-11-13/h2-6,8,11,15H,7,9-10H2,1H3
InChIKeySKQIITXVXMPMCU-UHFFFAOYSA-N
XLogP2.15
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(furan-3-ylmethyl)-1-(4-methylphenyl)methanamine
CID 60980930
N-[(5-chlorothiophen-2-yl)methyl]-2-(4-methylphenyl)sulfonylethanamine
CID 106512373
N-(furan-3-ylmethyl)-N'-methyl-N'-(4-methylphenyl)ethane-1,2-diamine
CID 62554753
1-(furan-3-ylmethyl)-3-(4-methylphenyl)sulfonylurea
CID 110874499
1-(furan-3-yl)-N-(furan-3-ylmethyl)methanamine
CID 115607346
N-(furan-3-ylmethyl)-N'-propan-2-ylethane-1,2-diamine
CID 62560326
N-(furan-3-ylmethyl)-3-(4-methylpyrazol-1-yl)propan-1-amine
CID 115607785
3-(furan-3-ylmethylamino)-N-methylpropanamide
CID 63204466
(NE)-N-[2-(furan-3-yl)ethylidene]-4-methylbenzenesulfonamide
CID 11265515
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
N,N-dimethyl-2-[(4-methylphenyl)methylamino]ethanesulfonamide
CID 106335849

Frequently Asked Questions

What is the IUPAC name of N-(furan-3-ylmethyl)-2-(4-methylphenyl)sulfonylethanamine?
The IUPAC name of N-(furan-3-ylmethyl)-2-(4-methylphenyl)sulfonylethanamine (CID 106512322) is N-(furan-3-ylmethyl)-2-(4-methylphenyl)sulfonylethanamine.
What is the SMILES notation for N-(furan-3-ylmethyl)-2-(4-methylphenyl)sulfonylethanamine?
The canonical SMILES for N-(furan-3-ylmethyl)-2-(4-methylphenyl)sulfonylethanamine is Cc1ccc(S(=O)(=O)CCNCc2ccoc2)cc1.
What is the InChIKey of N-(furan-3-ylmethyl)-2-(4-methylphenyl)sulfonylethanamine?
The InChIKey is SKQIITXVXMPMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S/c1-12-2-4-14(5-3-12)19(16,17)9-7-15-10-13-6-8-18-11-13/h2-6,8,11,15H,7,9-10H2,1H3.
What are the key properties of N-(furan-3-ylmethyl)-2-(4-methylphenyl)sulfonylethanamine?
N-(furan-3-ylmethyl)-2-(4-methylphenyl)sulfonylethanamine has a molecular weight of 279.36 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-3-ylmethyl)-2-(4-methylphenyl)sulfonylethanamine is sourced from PubChem (CID 106512322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).