N-(1-hydroxybutan-2-yl)-4-propanoylbenzenesulfonamide

C13H19NO4S — CID 82164437

IUPACN-(1-hydroxybutan-2-yl)-4-propanoylbenzenesulfonamide
SMILESCCC(=O)c1ccc(S(=O)(=O)NC(CC)CO)cc1
InChIInChI=1S/C13H19NO4S/c1-3-11(9-15)14-19(17,18)12-7-5-10(6-8-12)13(16)4-2/h5-8,11,14-15H,3-4,9H2,1-2H3
InChIKeyZAEHKFSMMLUXKG-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.33
Rot. Bonds7

About N-(1-hydroxybutan-2-yl)-4-propanoylbenzenesulfonamide

N-(1-hydroxybutan-2-yl)-4-propanoylbenzenesulfonamide (PubChem CID 82164437) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is N-(1-hydroxybutan-2-yl)-4-propanoylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-hydroxybutan-2-yl)-4-propanoylbenzenesulfonamide
PubChem CID82164437
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC NameN-(1-hydroxybutan-2-yl)-4-propanoylbenzenesulfonamide
SMILESCCC(=O)c1ccc(S(=O)(=O)NC(CC)CO)cc1
InChIInChI=1S/C13H19NO4S/c1-3-11(9-15)14-19(17,18)12-7-5-10(6-8-12)13(16)4-2/h5-8,11,14-15H,3-4,9H2,1-2H3
InChIKeyZAEHKFSMMLUXKG-UHFFFAOYSA-N
XLogP1.33
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 43501748
4-propanoyl-N-propan-2-ylbenzenesulfonamide
CID 70931286
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104981948
4-ethyl-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 67276511
N-[(2S)-1-hydroxybutan-2-yl]-4-(2-methylpropyl)benzenesulfonamide
CID 104981895
N-[(2R)-1-hydroxybutan-2-yl]-4-(propan-2-ylsulfamoyl)benzamide
CID 103920276
2-N,6-N-bis(1-hydroxybutan-2-yl)-9,10-dioxoanthracene-2,6-disulfonamide
CID 4568672
4-(cyanomethyl)-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 103918588
4-butoxy-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 22711687
3-acetyl-N-(1-hydroxybutan-2-yl)benzenesulfonamide
CID 43501743
4-(1-hydroxypentan-3-ylsulfamoyl)-N-methylbenzamide
CID 115755168
N-(1-hydroxybutan-2-yl)-4-(4-nitrophenyl)benzenesulfonamide
CID 110454194

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxybutan-2-yl)-4-propanoylbenzenesulfonamide?
The IUPAC name of N-(1-hydroxybutan-2-yl)-4-propanoylbenzenesulfonamide (CID 82164437) is N-(1-hydroxybutan-2-yl)-4-propanoylbenzenesulfonamide.
What is the SMILES notation for N-(1-hydroxybutan-2-yl)-4-propanoylbenzenesulfonamide?
The canonical SMILES for N-(1-hydroxybutan-2-yl)-4-propanoylbenzenesulfonamide is CCC(=O)c1ccc(S(=O)(=O)NC(CC)CO)cc1.
What is the InChIKey of N-(1-hydroxybutan-2-yl)-4-propanoylbenzenesulfonamide?
The InChIKey is ZAEHKFSMMLUXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-3-11(9-15)14-19(17,18)12-7-5-10(6-8-12)13(16)4-2/h5-8,11,14-15H,3-4,9H2,1-2H3.
What are the key properties of N-(1-hydroxybutan-2-yl)-4-propanoylbenzenesulfonamide?
N-(1-hydroxybutan-2-yl)-4-propanoylbenzenesulfonamide has a molecular weight of 285.37 g/mol, XLogP of 1.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxybutan-2-yl)-4-propanoylbenzenesulfonamide is sourced from PubChem (CID 82164437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).