3-methylsulfonyl-2-nitro-N-(2-thiophen-2-ylpropyl)aniline

C14H16N2O4S2 — CID 133414088

IUPAC3-methylsulfonyl-2-nitro-N-(2-thiophen-2-ylpropyl)aniline
SMILESCC(CNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C14H16N2O4S2/c1-10(12-6-4-8-21-12)9-15-11-5-3-7-13(22(2,19)20)14(11)16(17)18/h3-8,10,15H,9H2,1-2H3
InChIKeyMXXQKLQKACMFOM-UHFFFAOYSA-N
MW340.43 g/mol
LogP3.28
Rot. Bonds6

About 3-methylsulfonyl-2-nitro-N-(2-thiophen-2-ylpropyl)aniline

3-methylsulfonyl-2-nitro-N-(2-thiophen-2-ylpropyl)aniline (PubChem CID 133414088) has the molecular formula C14H16N2O4S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 3-methylsulfonyl-2-nitro-N-(2-thiophen-2-ylpropyl)aniline.

Molecular Properties

Compound Name3-methylsulfonyl-2-nitro-N-(2-thiophen-2-ylpropyl)aniline
PubChem CID133414088
Molecular FormulaC14H16N2O4S2
Molecular Weight340.43 g/mol
Exact Mass340.06
IUPAC Name3-methylsulfonyl-2-nitro-N-(2-thiophen-2-ylpropyl)aniline
SMILESCC(CNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-])c1cccs1
InChIInChI=1S/C14H16N2O4S2/c1-10(12-6-4-8-21-12)9-15-11-5-3-7-13(22(2,19)20)14(11)16(17)18/h3-8,10,15H,9H2,1-2H3
InChIKeyMXXQKLQKACMFOM-UHFFFAOYSA-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

N-[2-(3-methylphenyl)propyl]-3-methylsulfonyl-2-nitroaniline
CID 133414133
N-(2-methoxy-3,3-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 133414263
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline
CID 104577123
1-(4-fluorophenyl)-2-(3-methylsulfonyl-2-nitroanilino)ethanol
CID 133393423
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
1-(3-methylsulfonyl-2-nitroanilino)-2-thiophen-3-ylpropan-2-ol
CID 133414129
N-(2-bromoprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
CID 113343363
3-methylsulfonyl-2-nitro-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]aniline
CID 133393831
N'-(3-methylsulfonyl-2-nitrophenyl)-N-(4-nitrophenyl)ethane-1,2-diamine
CID 133393185
3-methylsulfonyl-1-N-(1-thiophen-2-ylethyl)benzene-1,2-diamine
CID 82003449
1-(3-methylsulfonyl-2-nitroanilino)-2-phenylpropan-2-ol
CID 133414004

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-2-nitro-N-(2-thiophen-2-ylpropyl)aniline?
The IUPAC name of 3-methylsulfonyl-2-nitro-N-(2-thiophen-2-ylpropyl)aniline (CID 133414088) is 3-methylsulfonyl-2-nitro-N-(2-thiophen-2-ylpropyl)aniline.
What is the SMILES notation for 3-methylsulfonyl-2-nitro-N-(2-thiophen-2-ylpropyl)aniline?
The canonical SMILES for 3-methylsulfonyl-2-nitro-N-(2-thiophen-2-ylpropyl)aniline is CC(CNc1cccc(S(C)(=O)=O)c1[N+](=O)[O-])c1cccs1.
What is the InChIKey of 3-methylsulfonyl-2-nitro-N-(2-thiophen-2-ylpropyl)aniline?
The InChIKey is MXXQKLQKACMFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S2/c1-10(12-6-4-8-21-12)9-15-11-5-3-7-13(22(2,19)20)14(11)16(17)18/h3-8,10,15H,9H2,1-2H3.
What are the key properties of 3-methylsulfonyl-2-nitro-N-(2-thiophen-2-ylpropyl)aniline?
3-methylsulfonyl-2-nitro-N-(2-thiophen-2-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 3-methylsulfonyl-2-nitro-N-(2-thiophen-2-ylpropyl)aniline is sourced from PubChem (CID 133414088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).