N-ethyl-3-(3-methylsulfonyl-2-nitrophenyl)pentan-2-amine

C14H22N2O4S — CID 82000301

IUPACN-ethyl-3-(3-methylsulfonyl-2-nitrophenyl)pentan-2-amine
SMILESCCNC(C)C(CC)c1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4S/c1-5-11(10(3)15-6-2)12-8-7-9-13(21(4,19)20)14(12)16(17)18/h7-11,15H,5-6H2,1-4H3
InChIKeyVPMWXEPMMHOXHB-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.49
Rot. Bonds7

About N-ethyl-3-(3-methylsulfonyl-2-nitrophenyl)pentan-2-amine

N-ethyl-3-(3-methylsulfonyl-2-nitrophenyl)pentan-2-amine (PubChem CID 82000301) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-ethyl-3-(3-methylsulfonyl-2-nitrophenyl)pentan-2-amine.

Molecular Properties

Compound NameN-ethyl-3-(3-methylsulfonyl-2-nitrophenyl)pentan-2-amine
PubChem CID82000301
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC NameN-ethyl-3-(3-methylsulfonyl-2-nitrophenyl)pentan-2-amine
SMILESCCNC(C)C(CC)c1cccc(S(C)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O4S/c1-5-11(10(3)15-6-2)12-8-7-9-13(21(4,19)20)14(12)16(17)18/h7-11,15H,5-6H2,1-4H3
InChIKeyVPMWXEPMMHOXHB-UHFFFAOYSA-N
XLogP2.49
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.49
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-ethyl-3-(2-iodo-4-nitrophenyl)pentan-2-amine
CID 66095362
N-(2-methoxy-3,3-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 133414263
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
3-(2-methylsulfonylphenyl)pentan-2-ol
CID 63201177
N-(2,2-dimethylbutyl)-3-methylsulfonyl-2-nitroaniline
CID 103462398
3-(2-nitrophenyl)-N-propylpentan-2-amine
CID 63200441
N-[2-(3-methylphenyl)propyl]-3-methylsulfonyl-2-nitroaniline
CID 133414133
3-methylsulfonyl-2-nitro-N-(2-thiophen-2-ylpropyl)aniline
CID 133414088
3-methylsulfonyl-2-nitro-N-(2-propan-2-yloxyethyl)aniline
CID 104577123
N-methyl-3-(2-nitrophenyl)pentan-2-amine
CID 63200576
1-N,1-N,2,2-tetramethyl-3-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,3-diamine
CID 133414152
2-ethyl-2-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,2-diamine
CID 82000112

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(3-methylsulfonyl-2-nitrophenyl)pentan-2-amine?
The IUPAC name of N-ethyl-3-(3-methylsulfonyl-2-nitrophenyl)pentan-2-amine (CID 82000301) is N-ethyl-3-(3-methylsulfonyl-2-nitrophenyl)pentan-2-amine.
What is the SMILES notation for N-ethyl-3-(3-methylsulfonyl-2-nitrophenyl)pentan-2-amine?
The canonical SMILES for N-ethyl-3-(3-methylsulfonyl-2-nitrophenyl)pentan-2-amine is CCNC(C)C(CC)c1cccc(S(C)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of N-ethyl-3-(3-methylsulfonyl-2-nitrophenyl)pentan-2-amine?
The InChIKey is VPMWXEPMMHOXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-5-11(10(3)15-6-2)12-8-7-9-13(21(4,19)20)14(12)16(17)18/h7-11,15H,5-6H2,1-4H3.
What are the key properties of N-ethyl-3-(3-methylsulfonyl-2-nitrophenyl)pentan-2-amine?
N-ethyl-3-(3-methylsulfonyl-2-nitrophenyl)pentan-2-amine has a molecular weight of 314.41 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(3-methylsulfonyl-2-nitrophenyl)pentan-2-amine is sourced from PubChem (CID 82000301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).