2-methylsulfonyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine

C14H16N2O4S2 — CID 119108362

IUPAC2-methylsulfonyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine
SMILESCS(=O)(=O)CCNCc1ccc(-c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C14H16N2O4S2/c1-22(19,20)9-8-15-10-11-6-7-14(21-11)12-4-2-3-5-13(12)16(17)18/h2-7,15H,8-10H2,1H3
InChIKeyIUZUQDLYIQSBDZ-UHFFFAOYSA-N
MW340.43 g/mol
LogP2.46
Rot. Bonds7

About 2-methylsulfonyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine

2-methylsulfonyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine (PubChem CID 119108362) has the molecular formula C14H16N2O4S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methylsulfonyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine
PubChem CID119108362
Molecular FormulaC14H16N2O4S2
Molecular Weight340.43 g/mol
Exact Mass340.06
IUPAC Name2-methylsulfonyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine
SMILESCS(=O)(=O)CCNCc1ccc(-c2ccccc2[N+](=O)[O-])s1
InChIInChI=1S/C14H16N2O4S2/c1-22(19,20)9-8-15-10-11-6-7-14(21-11)12-4-2-3-5-13(12)16(17)18/h2-7,15H,8-10H2,1H3
InChIKeyIUZUQDLYIQSBDZ-UHFFFAOYSA-N
XLogP2.46
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine
CID 119123026
2-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine
CID 119123200
3-imidazol-1-yl-2-methyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]propan-1-amine
CID 119108348
2-[(2-methylsulfonylethylamino)methyl]-6-nitrobenzoic acid
CID 103240256
N-butan-2-yl-2-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]propanamide
CID 119108376
N-[2-[[5-(2-bromophenyl)thiophen-2-yl]methylamino]ethyl]methanesulfonamide
CID 49463628
1-morpholin-4-yl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]propan-2-amine
CID 119108046
2-[ethyl-[3-[[5-(2-nitrophenyl)thiophen-2-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122042099
1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]azetidine-3-carboxylic acid
CID 122046714
3-[4-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperazin-1-yl]propanoic acid
CID 119134740
1-[1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]pyrrolidin-3-yl]ethanol
CID 110022549
3,3-dimethyl-1-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]piperidin-4-amine;hydrochloride
CID 120782272

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine?
The IUPAC name of 2-methylsulfonyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine (CID 119108362) is 2-methylsulfonyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-methylsulfonyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine?
The canonical SMILES for 2-methylsulfonyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine is CS(=O)(=O)CCNCc1ccc(-c2ccccc2[N+](=O)[O-])s1.
What is the InChIKey of 2-methylsulfonyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine?
The InChIKey is IUZUQDLYIQSBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S2/c1-22(19,20)9-8-15-10-11-6-7-14(21-11)12-4-2-3-5-13(12)16(17)18/h2-7,15H,8-10H2,1H3.
What are the key properties of 2-methylsulfonyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine?
2-methylsulfonyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine has a molecular weight of 340.43 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-[[5-(2-nitrophenyl)thiophen-2-yl]methyl]ethanamine is sourced from PubChem (CID 119108362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).