N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfonylbutan-2-amine

C14H22N2O4S — CID 64646135

IUPACN-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfonylbutan-2-amine
SMILESCCNC(CS(=O)(=O)c1ccccc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C14H22N2O4S/c1-5-15-13(14(2,3)4)10-21(19,20)12-9-7-6-8-11(12)16(17)18/h6-9,13,15H,5,10H2,1-4H3
InChIKeyFRGFLVTVWZLUHK-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.39
Rot. Bonds6

About N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfonylbutan-2-amine

N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfonylbutan-2-amine (PubChem CID 64646135) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfonylbutan-2-amine.

Molecular Properties

Compound NameN-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfonylbutan-2-amine
PubChem CID64646135
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC NameN-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfonylbutan-2-amine
SMILESCCNC(CS(=O)(=O)c1ccccc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C14H22N2O4S/c1-5-15-13(14(2,3)4)10-21(19,20)12-9-7-6-8-11(12)16(17)18/h6-9,13,15H,5,10H2,1-4H3
InChIKeyFRGFLVTVWZLUHK-UHFFFAOYSA-N
XLogP2.39
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.39
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-ethylsulfonyl-2-nitrobenzene
CID 12646354
N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine
CID 64611977
N-[2-(2-nitrophenyl)sulfonylethyl]propan-2-amine
CID 64646129
1-[2-(bromomethyl)pentylsulfonyl]-2-nitrobenzene
CID 65013335
N-ethyl-3,3-dimethyl-1-(2-methyl-6-nitrophenyl)butan-2-amine
CID 115554122
1-cyclopropyl-N-methyl-2-(2-nitrophenyl)sulfonylethanamine
CID 64646113
1-cyclopentyl-2-(2-nitrophenyl)sulfonylethanamine
CID 104754042
4-[(2R)-1-(2-nitrophenyl)sulfonylpropan-2-yl]morpholin-4-ium
CID 6939038
4-[1-(2-nitrophenyl)sulfonylpropan-2-yl]morpholine
CID 2908084
N-(3-methylpentan-3-yl)-2-nitrobenzenesulfonamide
CID 56805607
3-amino-4-(2-nitrophenyl)sulfonylbutan-1-ol
CID 64898211
1-(5-chloro-2-nitrophenyl)-N-ethyl-3,3-dimethylbutan-2-amine
CID 115472054

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfonylbutan-2-amine?
The IUPAC name of N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfonylbutan-2-amine (CID 64646135) is N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfonylbutan-2-amine.
What is the SMILES notation for N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfonylbutan-2-amine?
The canonical SMILES for N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfonylbutan-2-amine is CCNC(CS(=O)(=O)c1ccccc1[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfonylbutan-2-amine?
The InChIKey is FRGFLVTVWZLUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-5-15-13(14(2,3)4)10-21(19,20)12-9-7-6-8-11(12)16(17)18/h6-9,13,15H,5,10H2,1-4H3.
What are the key properties of N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfonylbutan-2-amine?
N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfonylbutan-2-amine has a molecular weight of 314.41 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfonylbutan-2-amine is sourced from PubChem (CID 64646135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).