4-ethylsulfonyl-N-[(5-nitrothiophen-3-yl)methyl]aniline

C13H14N2O4S2 — CID 60811018

IUPAC4-ethylsulfonyl-N-[(5-nitrothiophen-3-yl)methyl]aniline
SMILESCCS(=O)(=O)c1ccc(NCc2csc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H14N2O4S2/c1-2-21(18,19)12-5-3-11(4-6-12)14-8-10-7-13(15(16)17)20-9-10/h3-7,9,14H,2,8H2,1H3
InChIKeyROWJCPQCDJEMOC-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.06
Rot. Bonds6

About 4-ethylsulfonyl-N-[(5-nitrothiophen-3-yl)methyl]aniline

4-ethylsulfonyl-N-[(5-nitrothiophen-3-yl)methyl]aniline (PubChem CID 60811018) has the molecular formula C13H14N2O4S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-ethylsulfonyl-N-[(5-nitrothiophen-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-ethylsulfonyl-N-[(5-nitrothiophen-3-yl)methyl]aniline
PubChem CID60811018
Molecular FormulaC13H14N2O4S2
Molecular Weight326.40 g/mol
Exact Mass326.04
IUPAC Name4-ethylsulfonyl-N-[(5-nitrothiophen-3-yl)methyl]aniline
SMILESCCS(=O)(=O)c1ccc(NCc2csc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C13H14N2O4S2/c1-2-21(18,19)12-5-3-11(4-6-12)14-8-10-7-13(15(16)17)20-9-10/h3-7,9,14H,2,8H2,1H3
InChIKeyROWJCPQCDJEMOC-UHFFFAOYSA-N
XLogP3.06
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.06
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'}

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Related Compounds

4-methylsulfanyl-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 60811666
6-methyl-N-[(5-nitrothiophen-3-yl)methyl]pyridin-3-amine
CID 81498068
N-[3-[(5-nitrothiophen-3-yl)methylamino]phenyl]methanesulfonamide
CID 60812074
N-[(5-nitrothiophen-3-yl)methyl]methanesulfonamide
CID 67290600
N-[(5-nitrothiophen-3-yl)methyl]-1-benzothiophen-5-amine
CID 60812580
4-fluoro-3-methoxy-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 114838870
2,2-dimethyl-N-[(5-nitrothiophen-3-yl)methyl]-1,3-benzodioxol-5-amine
CID 60812195
methyl 2-chloro-5-[(5-nitrothiophen-3-yl)methylamino]benzoate
CID 60811542
3-fluoro-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 107334747
N-[(5-nitrothiophen-3-yl)methyl]-1H-indazol-5-amine
CID 60811291
N-[(5-nitrothiophen-3-yl)methyl]quinolin-6-amine
CID 62635107
3-chloro-5-fluoro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 103773239

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-N-[(5-nitrothiophen-3-yl)methyl]aniline?
The IUPAC name of 4-ethylsulfonyl-N-[(5-nitrothiophen-3-yl)methyl]aniline (CID 60811018) is 4-ethylsulfonyl-N-[(5-nitrothiophen-3-yl)methyl]aniline.
What is the SMILES notation for 4-ethylsulfonyl-N-[(5-nitrothiophen-3-yl)methyl]aniline?
The canonical SMILES for 4-ethylsulfonyl-N-[(5-nitrothiophen-3-yl)methyl]aniline is CCS(=O)(=O)c1ccc(NCc2csc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-ethylsulfonyl-N-[(5-nitrothiophen-3-yl)methyl]aniline?
The InChIKey is ROWJCPQCDJEMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S2/c1-2-21(18,19)12-5-3-11(4-6-12)14-8-10-7-13(15(16)17)20-9-10/h3-7,9,14H,2,8H2,1H3.
What are the key properties of 4-ethylsulfonyl-N-[(5-nitrothiophen-3-yl)methyl]aniline?
4-ethylsulfonyl-N-[(5-nitrothiophen-3-yl)methyl]aniline has a molecular weight of 326.40 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-N-[(5-nitrothiophen-3-yl)methyl]aniline is sourced from PubChem (CID 60811018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).