(4-methylsulfonyl-2-nitrophenyl)methanamine

C8H10N2O4S — CID 44518858

IUPAC(4-methylsulfonyl-2-nitrophenyl)methanamine
SMILESCS(=O)(=O)c1ccc(CN)c([N+](=O)[O-])c1
InChIInChI=1S/C8H10N2O4S/c1-15(13,14)7-3-2-6(5-9)8(4-7)10(11)12/h2-4H,5,9H2,1H3
InChIKeyLOXIMWOCVDPJRF-UHFFFAOYSA-N
MW230.25 g/mol
LogP0.46
Rot. Bonds3

About (4-methylsulfonyl-2-nitrophenyl)methanamine

(4-methylsulfonyl-2-nitrophenyl)methanamine (PubChem CID 44518858) has the molecular formula C8H10N2O4S and a molecular weight of 230.25 g/mol. Its IUPAC name is (4-methylsulfonyl-2-nitrophenyl)methanamine.

Molecular Properties

Compound Name(4-methylsulfonyl-2-nitrophenyl)methanamine
PubChem CID44518858
Molecular FormulaC8H10N2O4S
Molecular Weight230.25 g/mol
Exact Mass230.04
IUPAC Name(4-methylsulfonyl-2-nitrophenyl)methanamine
SMILESCS(=O)(=O)c1ccc(CN)c([N+](=O)[O-])c1
InChIInChI=1S/C8H10N2O4S/c1-15(13,14)7-3-2-6(5-9)8(4-7)10(11)12/h2-4H,5,9H2,1H3
InChIKeyLOXIMWOCVDPJRF-UHFFFAOYSA-N
XLogP0.46
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 50.46
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

4-methylsulfonyl-2-nitro-1-(nitromethyl)benzene
CID 168866179
2-(4-methylsulfonyl-2-nitrophenyl)acetic acid
CID 26967608
1-(4-methylsulfonyl-2-nitrophenyl)propan-2-amine
CID 63196881
3,3-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)butan-2-amine
CID 63196547
1-(2-chloropentyl)-4-methylsulfonyl-2-nitrobenzene
CID 63203175
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
4-methylsulfonyl-2,6-dinitroaniline
CID 3715196
N-methyl-1-(4-methylsulfonyl-2-nitrophenyl)pentan-2-amine
CID 63199545
4-methylsulfonyl-2-nitrobenzamide
CID 66667626
4-methylsulfonyl-2-nitrobenzonitrile
CID 19837513
6-(4-methylsulfonyl-2-nitrophenoxy)hexan-1-amine
CID 167530155

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfonyl-2-nitrophenyl)methanamine?
The IUPAC name of (4-methylsulfonyl-2-nitrophenyl)methanamine (CID 44518858) is (4-methylsulfonyl-2-nitrophenyl)methanamine.
What is the SMILES notation for (4-methylsulfonyl-2-nitrophenyl)methanamine?
The canonical SMILES for (4-methylsulfonyl-2-nitrophenyl)methanamine is CS(=O)(=O)c1ccc(CN)c([N+](=O)[O-])c1.
What is the InChIKey of (4-methylsulfonyl-2-nitrophenyl)methanamine?
The InChIKey is LOXIMWOCVDPJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O4S/c1-15(13,14)7-3-2-6(5-9)8(4-7)10(11)12/h2-4H,5,9H2,1H3.
What are the key properties of (4-methylsulfonyl-2-nitrophenyl)methanamine?
(4-methylsulfonyl-2-nitrophenyl)methanamine has a molecular weight of 230.25 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfonyl-2-nitrophenyl)methanamine is sourced from PubChem (CID 44518858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).