N-ethyl-1-(4-nitrophenyl)sulfonylbutan-2-amine

C12H18N2O4S — CID 64646106

IUPACN-ethyl-1-(4-nitrophenyl)sulfonylbutan-2-amine
SMILESCCNC(CC)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O4S/c1-3-10(13-4-2)9-19(17,18)12-7-5-11(6-8-12)14(15)16/h5-8,10,13H,3-4,9H2,1-2H3
InChIKeyYECLTFMIYAGLME-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.76
Rot. Bonds7

About N-ethyl-1-(4-nitrophenyl)sulfonylbutan-2-amine

N-ethyl-1-(4-nitrophenyl)sulfonylbutan-2-amine (PubChem CID 64646106) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is N-ethyl-1-(4-nitrophenyl)sulfonylbutan-2-amine.

Molecular Properties

Compound NameN-ethyl-1-(4-nitrophenyl)sulfonylbutan-2-amine
PubChem CID64646106
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC NameN-ethyl-1-(4-nitrophenyl)sulfonylbutan-2-amine
SMILESCCNC(CC)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O4S/c1-3-10(13-4-2)9-19(17,18)12-7-5-11(6-8-12)14(15)16/h5-8,10,13H,3-4,9H2,1-2H3
InChIKeyYECLTFMIYAGLME-UHFFFAOYSA-N
XLogP1.76
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.76
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

4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 885109
1-(methylamino)-3-(4-nitrophenyl)sulfonylpropan-2-ol
CID 113317940
N-ethyl-1-(4-nitrophenyl)sulfinylbutan-2-amine
CID 64653273
N-ethyl-2-(4-nitrophenyl)sulfonylpentan-3-amine
CID 64645910
1-(4-nitrophenyl)sulfonylpentan-2-amine
CID 64645710
1-(3-bromo-2-methylpropyl)sulfonyl-4-nitrobenzene
CID 64995799
N-ethyl-1-(4-fluorophenyl)sulfonylpentan-2-amine
CID 64639026
1-(4-nitrophenyl)-N-pentan-3-ylmethanesulfonamide
CID 47164690
N-ethyl-4-methyl-1-(4-nitrophenyl)hexan-2-amine
CID 114875092
N-ethyl-1-(2-iodo-4-nitrophenyl)butan-2-amine
CID 66094131
N-(1-hydroxybutan-2-yl)-4-(4-nitrophenyl)benzenesulfonamide
CID 110454194
N-(2-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 113492787

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(4-nitrophenyl)sulfonylbutan-2-amine?
The IUPAC name of N-ethyl-1-(4-nitrophenyl)sulfonylbutan-2-amine (CID 64646106) is N-ethyl-1-(4-nitrophenyl)sulfonylbutan-2-amine.
What is the SMILES notation for N-ethyl-1-(4-nitrophenyl)sulfonylbutan-2-amine?
The canonical SMILES for N-ethyl-1-(4-nitrophenyl)sulfonylbutan-2-amine is CCNC(CC)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-ethyl-1-(4-nitrophenyl)sulfonylbutan-2-amine?
The InChIKey is YECLTFMIYAGLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-3-10(13-4-2)9-19(17,18)12-7-5-11(6-8-12)14(15)16/h5-8,10,13H,3-4,9H2,1-2H3.
What are the key properties of N-ethyl-1-(4-nitrophenyl)sulfonylbutan-2-amine?
N-ethyl-1-(4-nitrophenyl)sulfonylbutan-2-amine has a molecular weight of 286.35 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(4-nitrophenyl)sulfonylbutan-2-amine is sourced from PubChem (CID 64646106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).