1-(4-methylsulfonyl-2-nitrophenyl)propan-2-amine

C10H14N2O4S — CID 63196881

IUPAC1-(4-methylsulfonyl-2-nitrophenyl)propan-2-amine
SMILESCC(N)Cc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O4S/c1-7(11)5-8-3-4-9(17(2,15)16)6-10(8)12(13)14/h3-4,6-7H,5,11H2,1-2H3
InChIKeyFGZWADLNNZIHRQ-UHFFFAOYSA-N
MW258.30 g/mol
LogP0.89
Rot. Bonds4

About 1-(4-methylsulfonyl-2-nitrophenyl)propan-2-amine

1-(4-methylsulfonyl-2-nitrophenyl)propan-2-amine (PubChem CID 63196881) has the molecular formula C10H14N2O4S and a molecular weight of 258.30 g/mol. Its IUPAC name is 1-(4-methylsulfonyl-2-nitrophenyl)propan-2-amine.

Molecular Properties

Compound Name1-(4-methylsulfonyl-2-nitrophenyl)propan-2-amine
PubChem CID63196881
Molecular FormulaC10H14N2O4S
Molecular Weight258.30 g/mol
Exact Mass258.07
IUPAC Name1-(4-methylsulfonyl-2-nitrophenyl)propan-2-amine
SMILESCC(N)Cc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O4S/c1-7(11)5-8-3-4-9(17(2,15)16)6-10(8)12(13)14/h3-4,6-7H,5,11H2,1-2H3
InChIKeyFGZWADLNNZIHRQ-UHFFFAOYSA-N
XLogP0.89
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 50.89
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

3,3-dimethyl-1-(4-methylsulfonyl-2-nitrophenyl)butan-2-amine
CID 63196547
(4-methylsulfonyl-2-nitrophenyl)methanamine
CID 44518858
1-(2-chloropentyl)-4-methylsulfonyl-2-nitrobenzene
CID 63203175
4-methylsulfonyl-2-nitro-1-(nitromethyl)benzene
CID 168866179
2-(4-methylsulfonyl-2-nitrophenyl)acetic acid
CID 26967608
N-methyl-1-(4-methylsulfonyl-2-nitrophenyl)pentan-2-amine
CID 63199545
4-(2-aminopropyl)-5-nitrobenzene-1,2-diol
CID 131374132
4-(2-aminobutyl)-N-methyl-3-nitrobenzenesulfonamide
CID 63197153
3-[(2R)-2-aminopropyl]-4-nitroaniline
CID 130744258
4-(2-chloropropyl)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 63205710
(4-methylsulfonyl-2-nitrophenyl)hydrazine
CID 3986701
(2R)-1-(4-methylsulfonylphenyl)propan-2-amine
CID 12006738

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylsulfonyl-2-nitrophenyl)propan-2-amine?
The IUPAC name of 1-(4-methylsulfonyl-2-nitrophenyl)propan-2-amine (CID 63196881) is 1-(4-methylsulfonyl-2-nitrophenyl)propan-2-amine.
What is the SMILES notation for 1-(4-methylsulfonyl-2-nitrophenyl)propan-2-amine?
The canonical SMILES for 1-(4-methylsulfonyl-2-nitrophenyl)propan-2-amine is CC(N)Cc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-methylsulfonyl-2-nitrophenyl)propan-2-amine?
The InChIKey is FGZWADLNNZIHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4S/c1-7(11)5-8-3-4-9(17(2,15)16)6-10(8)12(13)14/h3-4,6-7H,5,11H2,1-2H3.
What are the key properties of 1-(4-methylsulfonyl-2-nitrophenyl)propan-2-amine?
1-(4-methylsulfonyl-2-nitrophenyl)propan-2-amine has a molecular weight of 258.30 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylsulfonyl-2-nitrophenyl)propan-2-amine is sourced from PubChem (CID 63196881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).