N-cyclobutyl-N-(2-hydroxyethyl)-1-(4-nitrophenyl)methanesulfonamide

C13H18N2O5S — CID 102675871

IUPACN-cyclobutyl-N-(2-hydroxyethyl)-1-(4-nitrophenyl)methanesulfonamide
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)N(CCO)C2CCC2)cc1
InChIInChI=1S/C13H18N2O5S/c16-9-8-14(12-2-1-3-12)21(19,20)10-11-4-6-13(7-5-11)15(17)18/h4-7,12,16H,1-3,8-10H2
InChIKeyFZKTUHJGNJDANV-UHFFFAOYSA-N
MW314.36 g/mol
LogP1.27
Rot. Bonds7

About N-cyclobutyl-N-(2-hydroxyethyl)-1-(4-nitrophenyl)methanesulfonamide

N-cyclobutyl-N-(2-hydroxyethyl)-1-(4-nitrophenyl)methanesulfonamide (PubChem CID 102675871) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is N-cyclobutyl-N-(2-hydroxyethyl)-1-(4-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-cyclobutyl-N-(2-hydroxyethyl)-1-(4-nitrophenyl)methanesulfonamide
PubChem CID102675871
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC NameN-cyclobutyl-N-(2-hydroxyethyl)-1-(4-nitrophenyl)methanesulfonamide
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)N(CCO)C2CCC2)cc1
InChIInChI=1S/C13H18N2O5S/c16-9-8-14(12-2-1-3-12)21(19,20)10-11-4-6-13(7-5-11)15(17)18/h4-7,12,16H,1-3,8-10H2
InChIKeyFZKTUHJGNJDANV-UHFFFAOYSA-N
XLogP1.27
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.27
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-(4-aminophenyl)-N-cyclopentyl-N-(2-hydroxyethyl)methanesulfonamide
CID 61138289
2-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol
CID 102676847
N-cyclobutyl-N-(3-hydroxypropyl)-1-phenylmethanesulfonamide
CID 102847511
methyl 4-[[cyclopropyl(2-hydroxyethyl)sulfamoyl]methyl]benzoate
CID 43577601
methyl (2S)-2-[cyclohexyl-[(4-nitrophenyl)methylsulfonyl]amino]propanoate
CID 20613015
2-[cyclohexyl-[(3-nitrophenyl)methylsulfonyl]amino]ethanethioamide
CID 15118358
N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-3-nitrobenzenesulfonamide
CID 102867609
1-(4-nitrophenyl)-N,N-dipropylmethanesulfonamide
CID 52561105
N-cyclohexyl-N-ethyl-4-nitrobenzenesulfonamide
CID 3319709
2-[cyclopentyl(2-hydroxyethyl)amino]-1-(4-nitrophenyl)ethanone
CID 62035507
2-[N-cyclobutyl-2-(hydroxymethyl)-4-nitroanilino]ethanol
CID 102864279
cis-(1R,2S)-2-[(4-nitrophenyl)methyl]cyclohexan-1-ol
CID 22878261

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-N-(2-hydroxyethyl)-1-(4-nitrophenyl)methanesulfonamide?
The IUPAC name of N-cyclobutyl-N-(2-hydroxyethyl)-1-(4-nitrophenyl)methanesulfonamide (CID 102675871) is N-cyclobutyl-N-(2-hydroxyethyl)-1-(4-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-cyclobutyl-N-(2-hydroxyethyl)-1-(4-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-cyclobutyl-N-(2-hydroxyethyl)-1-(4-nitrophenyl)methanesulfonamide is O=[N+]([O-])c1ccc(CS(=O)(=O)N(CCO)C2CCC2)cc1.
What is the InChIKey of N-cyclobutyl-N-(2-hydroxyethyl)-1-(4-nitrophenyl)methanesulfonamide?
The InChIKey is FZKTUHJGNJDANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c16-9-8-14(12-2-1-3-12)21(19,20)10-11-4-6-13(7-5-11)15(17)18/h4-7,12,16H,1-3,8-10H2.
What are the key properties of N-cyclobutyl-N-(2-hydroxyethyl)-1-(4-nitrophenyl)methanesulfonamide?
N-cyclobutyl-N-(2-hydroxyethyl)-1-(4-nitrophenyl)methanesulfonamide has a molecular weight of 314.36 g/mol, XLogP of 1.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-N-(2-hydroxyethyl)-1-(4-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 102675871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).