N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine

C13H12F2N2O5S2 — CID 133440760

IUPACN-[[2-(difluoromethoxy)phenyl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(NCc2ccccc2OC(F)F)s1
InChIInChI=1S/C13H12F2N2O5S2/c1-24(20,21)11-6-9(17(18)19)12(23-11)16-7-8-4-2-3-5-10(8)22-13(14)15/h2-6,13,16H,7H2,1H3
InChIKeyIRPUMAQAZOJUBC-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.27
Rot. Bonds7

About N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine

N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine (PubChem CID 133440760) has the molecular formula C13H12F2N2O5S2 and a molecular weight of 378.38 g/mol. Its IUPAC name is N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine.

Molecular Properties

Compound NameN-[[2-(difluoromethoxy)phenyl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
PubChem CID133440760
Molecular FormulaC13H12F2N2O5S2
Molecular Weight378.38 g/mol
Exact Mass378.02
IUPAC NameN-[[2-(difluoromethoxy)phenyl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
SMILESCS(=O)(=O)c1cc([N+](=O)[O-])c(NCc2ccccc2OC(F)F)s1
InChIInChI=1S/C13H12F2N2O5S2/c1-24(20,21)11-6-9(17(18)19)12(23-11)16-7-8-4-2-3-5-10(8)22-13(14)15/h2-6,13,16H,7H2,1H3
InChIKeyIRPUMAQAZOJUBC-UHFFFAOYSA-N
XLogP3.27
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133423468
N-[(2-methylphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440508
N-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-nitroaniline
CID 78883004
5-methylsulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrothiophen-2-amine
CID 133440559
N-[[2-(difluoromethoxy)phenyl]methyl]-4-fluoro-5-methoxy-2-nitroaniline
CID 133373351
5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine
CID 133440724
3-[[2-(difluoromethoxy)phenyl]methylamino]-4-nitrobenzonitrile
CID 90026938
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133444874
1-(furan-2-yl)-N,N-dimethyl-N'-(5-methylsulfonyl-3-nitrothiophen-2-yl)ethane-1,2-diamine
CID 133423564
5-[[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]methyl]-1,3-dihydrobenzimidazol-2-one
CID 133453437
5-methylsulfonyl-3-nitro-N-[2-(1H-pyrrol-2-yl)ethyl]thiophen-2-amine
CID 75476733
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133441320

Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
The IUPAC name of N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine (CID 133440760) is N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine.
What is the SMILES notation for N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
The canonical SMILES for N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine is CS(=O)(=O)c1cc([N+](=O)[O-])c(NCc2ccccc2OC(F)F)s1.
What is the InChIKey of N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
The InChIKey is IRPUMAQAZOJUBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O5S2/c1-24(20,21)11-6-9(17(18)19)12(23-11)16-7-8-4-2-3-5-10(8)22-13(14)15/h2-6,13,16H,7H2,1H3.
What are the key properties of N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine has a molecular weight of 378.38 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine is sourced from PubChem (CID 133440760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).