N-[1-(hydroxymethyl)cyclopropyl]-3-propanoylbenzenesulfonamide

C13H17NO4S — CID 115902801

IUPACN-[1-(hydroxymethyl)cyclopropyl]-3-propanoylbenzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)NC2(CO)CC2)c1
InChIInChI=1S/C13H17NO4S/c1-2-12(16)10-4-3-5-11(8-10)19(17,18)14-13(9-15)6-7-13/h3-5,8,14-15H,2,6-7,9H2,1H3
InChIKeyOLIUIKZLYQYENB-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.08
Rot. Bonds6

About N-[1-(hydroxymethyl)cyclopropyl]-3-propanoylbenzenesulfonamide

N-[1-(hydroxymethyl)cyclopropyl]-3-propanoylbenzenesulfonamide (PubChem CID 115902801) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is N-[1-(hydroxymethyl)cyclopropyl]-3-propanoylbenzenesulfonamide.

Molecular Properties

Compound NameN-[1-(hydroxymethyl)cyclopropyl]-3-propanoylbenzenesulfonamide
PubChem CID115902801
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC NameN-[1-(hydroxymethyl)cyclopropyl]-3-propanoylbenzenesulfonamide
SMILESCCC(=O)c1cccc(S(=O)(=O)NC2(CO)CC2)c1
InChIInChI=1S/C13H17NO4S/c1-2-12(16)10-4-3-5-11(8-10)19(17,18)14-13(9-15)6-7-13/h3-5,8,14-15H,2,6-7,9H2,1H3
InChIKeyOLIUIKZLYQYENB-UHFFFAOYSA-N
XLogP1.08
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-methyloxolan-3-yl)-3-propanoylbenzenesulfonamide
CID 115767116
3-acetyl-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide
CID 106298751
N-[1-(aminomethyl)-2-methylcyclohexyl]-3-propanoylbenzenesulfonamide;hydrochloride
CID 120607192
N-(3-ethylpentan-3-yl)-3-propanoylbenzenesulfonamide
CID 65042545
N-[2-(methylamino)ethyl]-3-propanoylbenzenesulfonamide;hydrochloride
CID 119973412
1-[3-(2-hydroxyethylsulfonyl)phenyl]propan-1-one
CID 66838699
3-propanoylbenzenesulfonic acid
CID 148597255
3-[(1-methylcyclobutyl)sulfamoyl]benzoic acid
CID 113485339
N-[(2-methylpropan-2-yl)oxy]-3-propanoylbenzenesulfonamide
CID 107857568
N-(2,2-difluoroethyl)-3-propanoylbenzenesulfonamide
CID 115282992
3-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide
CID 62525829
N-(1-hydroxy-3-methylpentan-3-yl)-3-propanoylbenzenesulfonamide
CID 106173679

Frequently Asked Questions

What is the IUPAC name of N-[1-(hydroxymethyl)cyclopropyl]-3-propanoylbenzenesulfonamide?
The IUPAC name of N-[1-(hydroxymethyl)cyclopropyl]-3-propanoylbenzenesulfonamide (CID 115902801) is N-[1-(hydroxymethyl)cyclopropyl]-3-propanoylbenzenesulfonamide.
What is the SMILES notation for N-[1-(hydroxymethyl)cyclopropyl]-3-propanoylbenzenesulfonamide?
The canonical SMILES for N-[1-(hydroxymethyl)cyclopropyl]-3-propanoylbenzenesulfonamide is CCC(=O)c1cccc(S(=O)(=O)NC2(CO)CC2)c1.
What is the InChIKey of N-[1-(hydroxymethyl)cyclopropyl]-3-propanoylbenzenesulfonamide?
The InChIKey is OLIUIKZLYQYENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-2-12(16)10-4-3-5-11(8-10)19(17,18)14-13(9-15)6-7-13/h3-5,8,14-15H,2,6-7,9H2,1H3.
What are the key properties of N-[1-(hydroxymethyl)cyclopropyl]-3-propanoylbenzenesulfonamide?
N-[1-(hydroxymethyl)cyclopropyl]-3-propanoylbenzenesulfonamide has a molecular weight of 283.35 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(hydroxymethyl)cyclopropyl]-3-propanoylbenzenesulfonamide is sourced from PubChem (CID 115902801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).