N-[(4-chloro-3-nitrophenyl)methyl]-1-methylsulfonylpropan-2-amine

C11H15ClN2O4S — CID 78960354

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-1-methylsulfonylpropan-2-amine
SMILESCC(CS(C)(=O)=O)NCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15ClN2O4S/c1-8(7-19(2,17)18)13-6-9-3-4-10(12)11(5-9)14(15)16/h3-5,8,13H,6-7H2,1-2H3
InChIKeyGKQTYAPRWVTOKW-UHFFFAOYSA-N
MW306.77 g/mol
LogP1.77
Rot. Bonds6

About N-[(4-chloro-3-nitrophenyl)methyl]-1-methylsulfonylpropan-2-amine

N-[(4-chloro-3-nitrophenyl)methyl]-1-methylsulfonylpropan-2-amine (PubChem CID 78960354) has the molecular formula C11H15ClN2O4S and a molecular weight of 306.77 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-1-methylsulfonylpropan-2-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-1-methylsulfonylpropan-2-amine
PubChem CID78960354
Molecular FormulaC11H15ClN2O4S
Molecular Weight306.77 g/mol
Exact Mass306.04
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-1-methylsulfonylpropan-2-amine
SMILESCC(CS(C)(=O)=O)NCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H15ClN2O4S/c1-8(7-19(2,17)18)13-6-9-3-4-10(12)11(5-9)14(15)16/h3-5,8,13H,6-7H2,1-2H3
InChIKeyGKQTYAPRWVTOKW-UHFFFAOYSA-N
XLogP1.77
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.77
LogP ≤ 51.77
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

N-[(4-chloro-3-nitrophenyl)methyl]pent-4-yn-2-amine
CID 115660183
N-[(3-bromo-4-chlorophenyl)methyl]-1-methylsulfonylpropan-2-amine
CID 83236108
2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid
CID 82364703
N-[(4-chloro-3-nitrophenyl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 115280933
N-[(4-chloro-3-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 115280686
3-chloro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline
CID 82864442
N-[(4-chloro-3-nitrophenyl)methyl]-1-(5-methylfuran-2-yl)ethanamine
CID 51203985
(1R)-N-[(4-chloro-3-nitrophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 115558198
N-[(3,4-dibromophenyl)methyl]-1-methylsulfonylpropan-2-amine
CID 115693206
4-[(1-hydroxypropan-2-ylamino)methyl]-2-nitrophenol
CID 115656426
2-[(4-chloro-3-nitrophenyl)methylamino]pentanoic acid
CID 82364711
2-[(4-chloro-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115615287

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-1-methylsulfonylpropan-2-amine?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-1-methylsulfonylpropan-2-amine (CID 78960354) is N-[(4-chloro-3-nitrophenyl)methyl]-1-methylsulfonylpropan-2-amine.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-1-methylsulfonylpropan-2-amine?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-1-methylsulfonylpropan-2-amine is CC(CS(C)(=O)=O)NCc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-1-methylsulfonylpropan-2-amine?
The InChIKey is GKQTYAPRWVTOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O4S/c1-8(7-19(2,17)18)13-6-9-3-4-10(12)11(5-9)14(15)16/h3-5,8,13H,6-7H2,1-2H3.
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-1-methylsulfonylpropan-2-amine?
N-[(4-chloro-3-nitrophenyl)methyl]-1-methylsulfonylpropan-2-amine has a molecular weight of 306.77 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)methyl]-1-methylsulfonylpropan-2-amine is sourced from PubChem (CID 78960354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).