1-[4-(difluoromethylsulfonyl)phenyl]-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)methanamine

C21H21F2NO3S2 — CID 112803273

IUPAC1-[4-(difluoromethylsulfonyl)phenyl]-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)methanamine
SMILESCOc1ccccc1CN(Cc1ccc(S(=O)(=O)C(F)F)cc1)Cc1cccs1
InChIInChI=1S/C21H21F2NO3S2/c1-27-20-7-3-2-5-17(20)14-24(15-18-6-4-12-28-18)13-16-8-10-19(11-9-16)29(25,26)21(22)23/h2-12,21H,13-15H2,1H3
InChIKeyHUSGGBZQIHQYNU-UHFFFAOYSA-N
MW437.53 g/mol
LogP4.96
Rot. Bonds9

About 1-[4-(difluoromethylsulfonyl)phenyl]-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)methanamine

1-[4-(difluoromethylsulfonyl)phenyl]-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)methanamine (PubChem CID 112803273) has the molecular formula C21H21F2NO3S2 and a molecular weight of 437.53 g/mol. Its IUPAC name is 1-[4-(difluoromethylsulfonyl)phenyl]-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-[4-(difluoromethylsulfonyl)phenyl]-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)methanamine
PubChem CID112803273
Molecular FormulaC21H21F2NO3S2
Molecular Weight437.53 g/mol
Exact Mass437.09
IUPAC Name1-[4-(difluoromethylsulfonyl)phenyl]-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)methanamine
SMILESCOc1ccccc1CN(Cc1ccc(S(=O)(=O)C(F)F)cc1)Cc1cccs1
InChIInChI=1S/C21H21F2NO3S2/c1-27-20-7-3-2-5-17(20)14-24(15-18-6-4-12-28-18)13-16-8-10-19(11-9-16)29(25,26)21(22)23/h2-12,21H,13-15H2,1H3
InChIKeyHUSGGBZQIHQYNU-UHFFFAOYSA-N
XLogP4.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-methoxyphenyl)methyl]-1-(4-morpholin-4-ylsulfonylphenyl)-N-(thiophen-2-ylmethyl)methanamine
CID 137429556
N-[(2-methoxyphenyl)methyl]-2,2-dimethyl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 129255543
N-[(2-methoxyphenyl)methyl]-4-methyl-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 26943731
N-[(2-methoxyphenyl)methyl]-2-methylsulfanyl-N-(thiophen-2-ylmethyl)ethanamine
CID 112796417
2-[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]-N-prop-2-enylacetamide
CID 31480086
2-ethyl-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)butanamide
CID 112795027
1-(2-methoxyphenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-N-(thiophen-2-ylmethyl)methanamine
CID 31480110
2-fluoro-4,5-dimethoxy-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 35305554
4-(methoxymethyl)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 8891705
2-[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]-N-pentan-2-ylacetamide
CID 46614580
4-(difluoromethylsulfonyl)-N-(2-thiophen-2-ylethyl)aniline
CID 43455311
N-[3-(dimethylsulfamoyl)phenyl]-2-[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]acetamide
CID 31479938

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethylsulfonyl)phenyl]-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)methanamine?
The IUPAC name of 1-[4-(difluoromethylsulfonyl)phenyl]-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)methanamine (CID 112803273) is 1-[4-(difluoromethylsulfonyl)phenyl]-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)methanamine.
What is the SMILES notation for 1-[4-(difluoromethylsulfonyl)phenyl]-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)methanamine?
The canonical SMILES for 1-[4-(difluoromethylsulfonyl)phenyl]-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)methanamine is COc1ccccc1CN(Cc1ccc(S(=O)(=O)C(F)F)cc1)Cc1cccs1.
What is the InChIKey of 1-[4-(difluoromethylsulfonyl)phenyl]-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)methanamine?
The InChIKey is HUSGGBZQIHQYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO3S2/c1-27-20-7-3-2-5-17(20)14-24(15-18-6-4-12-28-18)13-16-8-10-19(11-9-16)29(25,26)21(22)23/h2-12,21H,13-15H2,1H3.
What are the key properties of 1-[4-(difluoromethylsulfonyl)phenyl]-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)methanamine?
1-[4-(difluoromethylsulfonyl)phenyl]-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)methanamine has a molecular weight of 437.53 g/mol, XLogP of 4.96, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethylsulfonyl)phenyl]-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)methanamine is sourced from PubChem (CID 112803273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).