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

C13H14N2O4S2 — CID 133440508

IUPACN-[(2-methylphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
SMILESCc1ccccc1CNc1sc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O4S2/c1-9-5-3-4-6-10(9)8-14-13-11(15(16)17)7-12(20-13)21(2,18)19/h3-7,14H,8H2,1-2H3
InChIKeySFSNMXMJFTVLLK-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.98
Rot. Bonds5

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

N-[(2-methylphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine (PubChem CID 133440508) has the molecular formula C13H14N2O4S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
PubChem CID133440508
Molecular FormulaC13H14N2O4S2
Molecular Weight326.40 g/mol
Exact Mass326.04
IUPAC NameN-[(2-methylphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
SMILESCc1ccccc1CNc1sc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O4S2/c1-9-5-3-4-6-10(9)8-14-13-11(15(16)17)7-12(20-13)21(2,18)19/h3-7,14H,8H2,1-2H3
InChIKeySFSNMXMJFTVLLK-UHFFFAOYSA-N
XLogP2.98
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(2-methylphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-methoxyphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133423468
N-[[2-(difluoromethoxy)phenyl]methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440760
5-methylsulfonyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-nitrothiophen-2-amine
CID 133440559
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-[[(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
1-(furan-2-yl)-N,N-dimethyl-N'-(5-methylsulfonyl-3-nitrothiophen-2-yl)ethane-1,2-diamine
CID 133423564
2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 103144964
5-methylsulfonyl-3-nitro-N-propan-2-ylthiophen-2-amine
CID 133451144
N-(3-fluoro-4-methylphenyl)-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133451202
N-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine
CID 133440796

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
The IUPAC name of N-[(2-methylphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine (CID 133440508) is N-[(2-methylphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
The canonical SMILES for N-[(2-methylphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine is Cc1ccccc1CNc1sc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2-methylphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
The InChIKey is SFSNMXMJFTVLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S2/c1-9-5-3-4-6-10(9)8-14-13-11(15(16)17)7-12(20-13)21(2,18)19/h3-7,14H,8H2,1-2H3.
What are the key properties of N-[(2-methylphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine?
N-[(2-methylphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine has a molecular weight of 326.40 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-5-methylsulfonyl-3-nitrothiophen-2-amine is sourced from PubChem (CID 133440508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).