N-[3-(3-oxopropyl)phenyl]methanesulfonamide

C10H13NO3S — CID 57444373

IUPACN-[3-(3-oxopropyl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(CCC=O)c1
InChIInChI=1S/C10H13NO3S/c1-15(13,14)11-10-6-2-4-9(8-10)5-3-7-12/h2,4,6-8,11H,3,5H2,1H3
InChIKeyZBEUCKWHCVVOAW-UHFFFAOYSA-N
MW227.28 g/mol
LogP1.19
Rot. Bonds5

About N-[3-(3-oxopropyl)phenyl]methanesulfonamide

N-[3-(3-oxopropyl)phenyl]methanesulfonamide (PubChem CID 57444373) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is N-[3-(3-oxopropyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(3-oxopropyl)phenyl]methanesulfonamide
PubChem CID57444373
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC NameN-[3-(3-oxopropyl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(CCC=O)c1
InChIInChI=1S/C10H13NO3S/c1-15(13,14)11-10-6-2-4-9(8-10)5-3-7-12/h2,4,6-8,11H,3,5H2,1H3
InChIKeyZBEUCKWHCVVOAW-UHFFFAOYSA-N
XLogP1.19
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[3-(aminomethyl)phenyl]methanesulfonamide
CID 10495443
N-[3-(4-oxobutan-2-yl)phenyl]methanesulfonamide
CID 117355560
N-[3-(methanesulfonamido)phenyl]formamide
CID 54434866
N-[3-[[(3-chloro-4-methylphenyl)methylamino]methyl]phenyl]methanesulfonamide
CID 100665073
N-[3-[(E)-pent-3-enyl]phenyl]benzenesulfonamide
CID 141178655
2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]acetic acid
CID 119350188
N-[3-[(1R)-1-amino-2-oxoethyl]phenyl]methanesulfonamide
CID 54011314
2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]propanoic acid
CID 119348801
(2R)-2-amino-N-[[3-(methanesulfonamido)phenyl]methyl]propanamide
CID 119277174
[3-(methanesulfonamido)phenyl]methylazanium;2,2,2-trifluoroacetate
CID 10495442
lithium 3-(methanesulfonamido)benzenesulfonate
CID 58858821
N-[3-[(3-hydroxyphenyl)methylamino]phenyl]methanesulfonamide
CID 28731454

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-oxopropyl)phenyl]methanesulfonamide?
The IUPAC name of N-[3-(3-oxopropyl)phenyl]methanesulfonamide (CID 57444373) is N-[3-(3-oxopropyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-(3-oxopropyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[3-(3-oxopropyl)phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(CCC=O)c1.
What is the InChIKey of N-[3-(3-oxopropyl)phenyl]methanesulfonamide?
The InChIKey is ZBEUCKWHCVVOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-15(13,14)11-10-6-2-4-9(8-10)5-3-7-12/h2,4,6-8,11H,3,5H2,1H3.
What are the key properties of N-[3-(3-oxopropyl)phenyl]methanesulfonamide?
N-[3-(3-oxopropyl)phenyl]methanesulfonamide has a molecular weight of 227.28 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-oxopropyl)phenyl]methanesulfonamide is sourced from PubChem (CID 57444373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).