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

C13H14N2O5S2 — CID 133423468

IUPACN-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
SMILESCOc1ccccc1CNc1sc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O5S2/c1-20-11-6-4-3-5-9(11)8-14-13-10(15(16)17)7-12(21-13)22(2,18)19/h3-7,14H,8H2,1-2H3
InChIKeyYUFRFAZCDBABAY-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.68
Rot. Bonds6

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

N-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine (PubChem CID 133423468) has the molecular formula C13H14N2O5S2 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
PubChem CID133423468
Molecular FormulaC13H14N2O5S2
Molecular Weight342.40 g/mol
Exact Mass342.03
IUPAC NameN-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
SMILESCOc1ccccc1CNc1sc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O5S2/c1-20-11-6-4-3-5-9(11)8-14-13-10(15(16)17)7-12(21-13)22(2,18)19/h3-7,14H,8H2,1-2H3
InChIKeyYUFRFAZCDBABAY-UHFFFAOYSA-N
XLogP2.68
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.68
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-(difluoromethoxy)phenyl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440760
N-[(2-methylphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440508
5-methylsulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrothiophen-2-amine
CID 133440559
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133441320
5-methylsulfonyl-3-nitro-N-[(1-phenylcyclopropyl)methyl]thiophen-2-amine
CID 133440724
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133444874
5-methylsulfonyl-3-nitro-N-[2-(1H-pyrrol-2-yl)ethyl]thiophen-2-amine
CID 75476733
4-[(2-methoxyphenyl)methylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 4546481
5-[[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]methyl]-1,3-dihydrobenzimidazol-2-one
CID 133453437
4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitroaniline
CID 43425474
N-[(2-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide
CID 163650882
1-(furan-2-yl)-N,N-dimethyl-N'-(5-methylsulfonyl-3-nitrothiophen-2-yl)ethane-1,2-diamine
CID 133423564

Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine (CID 133423468) is N-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine is COc1ccccc1CNc1sc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
The InChIKey is YUFRFAZCDBABAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S2/c1-20-11-6-4-3-5-9(11)8-14-13-10(15(16)17)7-12(21-13)22(2,18)19/h3-7,14H,8H2,1-2H3.
What are the key properties of N-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
N-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine has a molecular weight of 342.40 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine is sourced from PubChem (CID 133423468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).