1-[(5-chloro-2-nitrophenyl)methylsulfonyl]propan-2-amine

C10H13ClN2O4S — CID 81189904

IUPAC1-[(5-chloro-2-nitrophenyl)methylsulfonyl]propan-2-amine
SMILESCC(N)CS(=O)(=O)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O4S/c1-7(12)5-18(16,17)6-8-4-9(11)2-3-10(8)13(14)15/h2-4,7H,5-6,12H2,1H3
InChIKeyVEJARMRZGIYJOG-UHFFFAOYSA-N
MW292.74 g/mol
LogP1.51
Rot. Bonds5

About 1-[(5-chloro-2-nitrophenyl)methylsulfonyl]propan-2-amine

1-[(5-chloro-2-nitrophenyl)methylsulfonyl]propan-2-amine (PubChem CID 81189904) has the molecular formula C10H13ClN2O4S and a molecular weight of 292.74 g/mol. Its IUPAC name is 1-[(5-chloro-2-nitrophenyl)methylsulfonyl]propan-2-amine.

Molecular Properties

Compound Name1-[(5-chloro-2-nitrophenyl)methylsulfonyl]propan-2-amine
PubChem CID81189904
Molecular FormulaC10H13ClN2O4S
Molecular Weight292.74 g/mol
Exact Mass292.03
IUPAC Name1-[(5-chloro-2-nitrophenyl)methylsulfonyl]propan-2-amine
SMILESCC(N)CS(=O)(=O)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O4S/c1-7(12)5-18(16,17)6-8-4-9(11)2-3-10(8)13(14)15/h2-4,7H,5-6,12H2,1H3
InChIKeyVEJARMRZGIYJOG-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

2-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene
CID 2324900
1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one
CID 79580919
N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 79580674
2-[2-(1-bromoethyl)-3-methylbutyl]-4-chloro-1-nitrobenzene
CID 79580937
2-(2-bromo-4-methylpentyl)-4-chloro-1-nitrobenzene
CID 115472121
(1S)-1-[2-[(5-chloro-2-nitrophenyl)methoxy]phenyl]ethanamine
CID 79555825
4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine
CID 62101611
N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine
CID 115670389
3-[(5-chloro-2-nitrophenyl)methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole
CID 123759542
(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014
2-[(5-chloro-2-nitrophenyl)methylsulfinyl]propanoic acid
CID 79580849
ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate
CID 10062570

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-nitrophenyl)methylsulfonyl]propan-2-amine?
The IUPAC name of 1-[(5-chloro-2-nitrophenyl)methylsulfonyl]propan-2-amine (CID 81189904) is 1-[(5-chloro-2-nitrophenyl)methylsulfonyl]propan-2-amine.
What is the SMILES notation for 1-[(5-chloro-2-nitrophenyl)methylsulfonyl]propan-2-amine?
The canonical SMILES for 1-[(5-chloro-2-nitrophenyl)methylsulfonyl]propan-2-amine is CC(N)CS(=O)(=O)Cc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[(5-chloro-2-nitrophenyl)methylsulfonyl]propan-2-amine?
The InChIKey is VEJARMRZGIYJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O4S/c1-7(12)5-18(16,17)6-8-4-9(11)2-3-10(8)13(14)15/h2-4,7H,5-6,12H2,1H3.
What are the key properties of 1-[(5-chloro-2-nitrophenyl)methylsulfonyl]propan-2-amine?
1-[(5-chloro-2-nitrophenyl)methylsulfonyl]propan-2-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 1-[(5-chloro-2-nitrophenyl)methylsulfonyl]propan-2-amine is sourced from PubChem (CID 81189904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).