2-[(2-chloro-4-nitrophenyl)methylsulfonyl]propan-1-amine

C10H13ClN2O4S — CID 81187283

IUPAC2-[(2-chloro-4-nitrophenyl)methylsulfonyl]propan-1-amine
SMILESCC(CN)S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H13ClN2O4S/c1-7(5-12)18(16,17)6-8-2-3-9(13(14)15)4-10(8)11/h2-4,7H,5-6,12H2,1H3
InChIKeySHLZSZGISVKWCA-UHFFFAOYSA-N
MW292.74 g/mol
LogP1.51
Rot. Bonds5

About 2-[(2-chloro-4-nitrophenyl)methylsulfonyl]propan-1-amine

2-[(2-chloro-4-nitrophenyl)methylsulfonyl]propan-1-amine (PubChem CID 81187283) has the molecular formula C10H13ClN2O4S and a molecular weight of 292.74 g/mol. Its IUPAC name is 2-[(2-chloro-4-nitrophenyl)methylsulfonyl]propan-1-amine.

Molecular Properties

Compound Name2-[(2-chloro-4-nitrophenyl)methylsulfonyl]propan-1-amine
PubChem CID81187283
Molecular FormulaC10H13ClN2O4S
Molecular Weight292.74 g/mol
Exact Mass292.03
IUPAC Name2-[(2-chloro-4-nitrophenyl)methylsulfonyl]propan-1-amine
SMILESCC(CN)S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H13ClN2O4S/c1-7(5-12)18(16,17)6-8-2-3-9(13(14)15)4-10(8)11/h2-4,7H,5-6,12H2,1H3
InChIKeySHLZSZGISVKWCA-UHFFFAOYSA-N
XLogP1.51
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.74
LogP ≤ 51.51
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-(2-chloro-4-nitrophenyl)-3-methylbutan-2-amine
CID 63196953
3-[(2-bromo-4-nitrophenyl)methylsulfonyl]butan-1-amine
CID 81195034
3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropan-1-amine
CID 66226327
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228
1-(benzenesulfonylmethyl)-2-chloro-4-nitrobenzene
CID 13256956
1-(2-chloro-4-nitrophenyl)pentan-2-amine
CID 63196335
4-[(2-chloro-4-nitrophenyl)methylsulfanyl]butan-2-amine
CID 66234620
2-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine
CID 63731096
(1R)-N-[(2-chloro-4-nitrophenyl)methyl]-1-phenylethanamine
CID 78953005
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-chloro-4-nitrophenyl)acetamide
CID 119607204
2-[(2-chloro-4-nitrophenyl)methoxy]ethanamine
CID 62343808
(1R)-N-[(2-chloro-4-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81350231

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-nitrophenyl)methylsulfonyl]propan-1-amine?
The IUPAC name of 2-[(2-chloro-4-nitrophenyl)methylsulfonyl]propan-1-amine (CID 81187283) is 2-[(2-chloro-4-nitrophenyl)methylsulfonyl]propan-1-amine.
What is the SMILES notation for 2-[(2-chloro-4-nitrophenyl)methylsulfonyl]propan-1-amine?
The canonical SMILES for 2-[(2-chloro-4-nitrophenyl)methylsulfonyl]propan-1-amine is CC(CN)S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-nitrophenyl)methylsulfonyl]propan-1-amine?
The InChIKey is SHLZSZGISVKWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O4S/c1-7(5-12)18(16,17)6-8-2-3-9(13(14)15)4-10(8)11/h2-4,7H,5-6,12H2,1H3.
What are the key properties of 2-[(2-chloro-4-nitrophenyl)methylsulfonyl]propan-1-amine?
2-[(2-chloro-4-nitrophenyl)methylsulfonyl]propan-1-amine has a molecular weight of 292.74 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-nitrophenyl)methylsulfonyl]propan-1-amine is sourced from PubChem (CID 81187283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).