N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-methylsulfonylaniline

C14H17NO3S2 — CID 60923432

IUPACN-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-methylsulfonylaniline
SMILESCSCc1ccc(CNc2cccc(S(C)(=O)=O)c2)o1
InChIInChI=1S/C14H17NO3S2/c1-19-10-13-7-6-12(18-13)9-15-11-4-3-5-14(8-11)20(2,16)17/h3-8,15H,9-10H2,1-2H3
InChIKeyPDJQGSTWJOKYHB-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.16
Rot. Bonds6

About N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-methylsulfonylaniline

N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-methylsulfonylaniline (PubChem CID 60923432) has the molecular formula C14H17NO3S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-methylsulfonylaniline.

Molecular Properties

Compound NameN-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-methylsulfonylaniline
PubChem CID60923432
Molecular FormulaC14H17NO3S2
Molecular Weight311.43 g/mol
Exact Mass311.06
IUPAC NameN-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-methylsulfonylaniline
SMILESCSCc1ccc(CNc2cccc(S(C)(=O)=O)c2)o1
InChIInChI=1S/C14H17NO3S2/c1-19-10-13-7-6-12(18-13)9-15-11-4-3-5-14(8-11)20(2,16)17/h3-8,15H,9-10H2,1-2H3
InChIKeyPDJQGSTWJOKYHB-UHFFFAOYSA-N
XLogP3.16
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43755673
methyl 5-[(3-methylsulfonylanilino)methyl]furan-2-carboxylate
CID 60699403
3-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]phenol
CID 43771076
N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-(trifluoromethoxy)aniline
CID 43766190
N-(3-methylsulfanylpropyl)-3-methylsulfonylaniline
CID 60924451
3,5-difluoro-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]aniline
CID 43765070
N-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline
CID 60924116
5-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]isoindole-1,3-dione
CID 43766298
N-[(4-bromophenyl)methyl]-3-methylsulfonylaniline
CID 60699362
3-methylsulfonyl-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62759833
4-[(3-methylsulfonylanilino)methyl]benzamide
CID 60713201
3-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline
CID 62758794

Frequently Asked Questions

What is the IUPAC name of N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-methylsulfonylaniline?
The IUPAC name of N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-methylsulfonylaniline (CID 60923432) is N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-methylsulfonylaniline.
What is the SMILES notation for N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-methylsulfonylaniline?
The canonical SMILES for N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-methylsulfonylaniline is CSCc1ccc(CNc2cccc(S(C)(=O)=O)c2)o1.
What is the InChIKey of N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-methylsulfonylaniline?
The InChIKey is PDJQGSTWJOKYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S2/c1-19-10-13-7-6-12(18-13)9-15-11-4-3-5-14(8-11)20(2,16)17/h3-8,15H,9-10H2,1-2H3.
What are the key properties of N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-methylsulfonylaniline?
N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-methylsulfonylaniline has a molecular weight of 311.43 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-3-methylsulfonylaniline is sourced from PubChem (CID 60923432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).