N-(1-hydroxybutan-2-yl)-4-(4-nitrophenyl)benzenesulfonamide

C16H18N2O5S — CID 110454194

IUPACN-(1-hydroxybutan-2-yl)-4-(4-nitrophenyl)benzenesulfonamide
SMILESCCC(CO)NS(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H18N2O5S/c1-2-14(11-19)17-24(22,23)16-9-5-13(6-10-16)12-3-7-15(8-4-12)18(20)21/h3-10,14,17,19H,2,11H2,1H3
InChIKeyXXVJAISVAKFBQZ-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.31
Rot. Bonds7

About N-(1-hydroxybutan-2-yl)-4-(4-nitrophenyl)benzenesulfonamide

N-(1-hydroxybutan-2-yl)-4-(4-nitrophenyl)benzenesulfonamide (PubChem CID 110454194) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is N-(1-hydroxybutan-2-yl)-4-(4-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-hydroxybutan-2-yl)-4-(4-nitrophenyl)benzenesulfonamide
PubChem CID110454194
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC NameN-(1-hydroxybutan-2-yl)-4-(4-nitrophenyl)benzenesulfonamide
SMILESCCC(CO)NS(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H18N2O5S/c1-2-14(11-19)17-24(22,23)16-9-5-13(6-10-16)12-3-7-15(8-4-12)18(20)21/h3-10,14,17,19H,2,11H2,1H3
InChIKeyXXVJAISVAKFBQZ-UHFFFAOYSA-N
XLogP2.31
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.31
H-Bond Donors ≤ 52
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
2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-4-nitrobenzenesulfonamide
CID 103918620
2-chloro-N-[(2S)-1-hydroxybutan-2-yl]-5-nitrobenzenesulfonamide
CID 104982011
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104981948
4-ethyl-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 67276511
4-chloro-N-[(2R)-1-hydroxybutan-2-yl]-3-nitrobenzenesulfonamide
CID 113498887
4-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 43501748
4-(cyanomethyl)-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 103918588
(2S)-3-methyl-2-[[4-(4-nitrophenyl)phenyl]sulfonylamino]butanoic acid
CID 10833497
4-nitro-N-[(2R,3S)-1,1,1-trifluoro-2-hydroxypentan-3-yl]benzenesulfonamide
CID 125136076
3-hydroxy-2-[(4-nitrophenyl)sulfonylamino]propanoic acid
CID 16782521
N-[(2S)-1-hydroxybutan-2-yl]-4-(2-methylpropyl)benzenesulfonamide
CID 104981895

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxybutan-2-yl)-4-(4-nitrophenyl)benzenesulfonamide?
The IUPAC name of N-(1-hydroxybutan-2-yl)-4-(4-nitrophenyl)benzenesulfonamide (CID 110454194) is N-(1-hydroxybutan-2-yl)-4-(4-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for N-(1-hydroxybutan-2-yl)-4-(4-nitrophenyl)benzenesulfonamide?
The canonical SMILES for N-(1-hydroxybutan-2-yl)-4-(4-nitrophenyl)benzenesulfonamide is CCC(CO)NS(=O)(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-(1-hydroxybutan-2-yl)-4-(4-nitrophenyl)benzenesulfonamide?
The InChIKey is XXVJAISVAKFBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-2-14(11-19)17-24(22,23)16-9-5-13(6-10-16)12-3-7-15(8-4-12)18(20)21/h3-10,14,17,19H,2,11H2,1H3.
What are the key properties of N-(1-hydroxybutan-2-yl)-4-(4-nitrophenyl)benzenesulfonamide?
N-(1-hydroxybutan-2-yl)-4-(4-nitrophenyl)benzenesulfonamide has a molecular weight of 350.40 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxybutan-2-yl)-4-(4-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 110454194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).