2-methylsulfonyl-1-(3-nitrophenyl)ethanamine

C9H12N2O4S — CID 82359807

IUPAC2-methylsulfonyl-1-(3-nitrophenyl)ethanamine
SMILESCS(=O)(=O)CC(N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H12N2O4S/c1-16(14,15)6-9(10)7-3-2-4-8(5-7)11(12)13/h2-5,9H,6,10H2,1H3
InChIKeyKDGHUCCWFOFJQD-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.64
Rot. Bonds4

About 2-methylsulfonyl-1-(3-nitrophenyl)ethanamine

2-methylsulfonyl-1-(3-nitrophenyl)ethanamine (PubChem CID 82359807) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 2-methylsulfonyl-1-(3-nitrophenyl)ethanamine.

Molecular Properties

Compound Name2-methylsulfonyl-1-(3-nitrophenyl)ethanamine
PubChem CID82359807
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name2-methylsulfonyl-1-(3-nitrophenyl)ethanamine
SMILESCS(=O)(=O)CC(N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H12N2O4S/c1-16(14,15)6-9(10)7-3-2-4-8(5-7)11(12)13/h2-5,9H,6,10H2,1H3
InChIKeyKDGHUCCWFOFJQD-UHFFFAOYSA-N
XLogP0.64
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

1-(3-nitrophenyl)butan-1-amine
CID 43200371
(1S)-1-(3-fluorophenyl)-2-methylsulfonylethanamine
CID 94451384
3-amino-3-(3-nitrophenyl)propanamide
CID 18949390
(1S)-1-(3-nitrophenyl)but-3-en-1-amine
CID 171217518
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
(3S)-3-amino-3-(3-nitrophenyl)propanenitrile;hydrochloride
CID 171259803
(1R)-4,4,4-trifluoro-1-(3-nitrophenyl)butan-1-amine
CID 171198017
2-(3-nitrophenyl)propyl methanesulfonate
CID 139350625
(1S,2R)-1-amino-1-(3-nitrophenyl)propan-2-ol
CID 130639568
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
1-(3-nitrophenyl)ethane-1,2-disulfonic acid
CID 54039935
3-methylsulfonyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 54904526

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-1-(3-nitrophenyl)ethanamine?
The IUPAC name of 2-methylsulfonyl-1-(3-nitrophenyl)ethanamine (CID 82359807) is 2-methylsulfonyl-1-(3-nitrophenyl)ethanamine.
What is the SMILES notation for 2-methylsulfonyl-1-(3-nitrophenyl)ethanamine?
The canonical SMILES for 2-methylsulfonyl-1-(3-nitrophenyl)ethanamine is CS(=O)(=O)CC(N)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methylsulfonyl-1-(3-nitrophenyl)ethanamine?
The InChIKey is KDGHUCCWFOFJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-16(14,15)6-9(10)7-3-2-4-8(5-7)11(12)13/h2-5,9H,6,10H2,1H3.
What are the key properties of 2-methylsulfonyl-1-(3-nitrophenyl)ethanamine?
2-methylsulfonyl-1-(3-nitrophenyl)ethanamine has a molecular weight of 244.27 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1-(3-nitrophenyl)ethanamine is sourced from PubChem (CID 82359807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).