2-methylsulfonyl-4-nitro-N-[(2R)-2-thiophen-3-ylpropyl]aniline

C14H16N2O4S2 — CID 99858263

IUPAC2-methylsulfonyl-4-nitro-N-[(2R)-2-thiophen-3-ylpropyl]aniline
SMILESC[C@@H](CNc1ccc([N+](=O)[O-])cc1S(C)(=O)=O)c1ccsc1
InChIInChI=1S/C14H16N2O4S2/c1-10(11-5-6-21-9-11)8-15-13-4-3-12(16(17)18)7-14(13)22(2,19)20/h3-7,9-10,15H,8H2,1-2H3/t10-/m0/s1
InChIKeyRHOAQUAUTAEUAV-JTQLQIEISA-N
MW340.43 g/mol
LogP3.28
Rot. Bonds6

About 2-methylsulfonyl-4-nitro-N-[(2R)-2-thiophen-3-ylpropyl]aniline

2-methylsulfonyl-4-nitro-N-[(2R)-2-thiophen-3-ylpropyl]aniline (PubChem CID 99858263) has the molecular formula C14H16N2O4S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 2-methylsulfonyl-4-nitro-N-[(2R)-2-thiophen-3-ylpropyl]aniline.

Molecular Properties

Compound Name2-methylsulfonyl-4-nitro-N-[(2R)-2-thiophen-3-ylpropyl]aniline
PubChem CID99858263
Molecular FormulaC14H16N2O4S2
Molecular Weight340.43 g/mol
Exact Mass340.06
IUPAC Name2-methylsulfonyl-4-nitro-N-[(2R)-2-thiophen-3-ylpropyl]aniline
SMILESC[C@@H](CNc1ccc([N+](=O)[O-])cc1S(C)(=O)=O)c1ccsc1
InChIInChI=1S/C14H16N2O4S2/c1-10(11-5-6-21-9-11)8-15-13-4-3-12(16(17)18)7-14(13)22(2,19)20/h3-7,9-10,15H,8H2,1-2H3/t10-/m0/s1
InChIKeyRHOAQUAUTAEUAV-JTQLQIEISA-N
XLogP3.28
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 53.28
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

2-(2-methyl-5-nitroanilino)-1-thiophen-3-ylethanol
CID 106435938
N-(2-methoxy-2-thiophen-3-ylethyl)-2-methyl-5-nitrobenzenesulfonamide
CID 90584070
2-hydrazinyl-N-(2-methylpropyl)-5-nitrobenzenesulfonamide
CID 43325298
2-hydrazinyl-5-nitro-N-thiophen-3-ylbenzenesulfonamide
CID 66355013
2-(ethylamino)-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 62148796
N-[(2-chloro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine
CID 55121818
3-methylsulfonyl-2-nitro-N-(2-thiophen-2-ylpropyl)aniline
CID 133414088
5-nitro-2-(1-thiophen-3-ylethylamino)benzoic acid
CID 62844063
2-chloro-5-nitro-N-(2-phenylpropyl)aniline
CID 43718780
N-[2-(3-methylphenyl)propyl]-3-methylsulfonyl-2-nitroaniline
CID 133414133
N-[(2R)-1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-2-methylsulfonyl-4-nitroaniline
CID 100670221
2-bromo-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 43742266

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-4-nitro-N-[(2R)-2-thiophen-3-ylpropyl]aniline?
The IUPAC name of 2-methylsulfonyl-4-nitro-N-[(2R)-2-thiophen-3-ylpropyl]aniline (CID 99858263) is 2-methylsulfonyl-4-nitro-N-[(2R)-2-thiophen-3-ylpropyl]aniline.
What is the SMILES notation for 2-methylsulfonyl-4-nitro-N-[(2R)-2-thiophen-3-ylpropyl]aniline?
The canonical SMILES for 2-methylsulfonyl-4-nitro-N-[(2R)-2-thiophen-3-ylpropyl]aniline is C[C@@H](CNc1ccc([N+](=O)[O-])cc1S(C)(=O)=O)c1ccsc1.
What is the InChIKey of 2-methylsulfonyl-4-nitro-N-[(2R)-2-thiophen-3-ylpropyl]aniline?
The InChIKey is RHOAQUAUTAEUAV-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N2O4S2/c1-10(11-5-6-21-9-11)8-15-13-4-3-12(16(17)18)7-14(13)22(2,19)20/h3-7,9-10,15H,8H2,1-2H3/t10-/m0/s1.
What are the key properties of 2-methylsulfonyl-4-nitro-N-[(2R)-2-thiophen-3-ylpropyl]aniline?
2-methylsulfonyl-4-nitro-N-[(2R)-2-thiophen-3-ylpropyl]aniline has a molecular weight of 340.43 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-4-nitro-N-[(2R)-2-thiophen-3-ylpropyl]aniline is sourced from PubChem (CID 99858263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).