N-[[3-(butanoylamino)phenyl]methyl]-2-methylsulfonylbenzamide

C19H22N2O4S — CID 87001535

IUPACN-[[3-(butanoylamino)phenyl]methyl]-2-methylsulfonylbenzamide
SMILESCCCC(=O)Nc1cccc(CNC(=O)c2ccccc2S(C)(=O)=O)c1
InChIInChI=1S/C19H22N2O4S/c1-3-7-18(22)21-15-9-6-8-14(12-15)13-20-19(23)16-10-4-5-11-17(16)26(2,24)25/h4-6,8-12H,3,7,13H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyHEFGUBMAFYFQAK-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.76
Rot. Bonds7

About N-[[3-(butanoylamino)phenyl]methyl]-2-methylsulfonylbenzamide

N-[[3-(butanoylamino)phenyl]methyl]-2-methylsulfonylbenzamide (PubChem CID 87001535) has the molecular formula C19H22N2O4S and a molecular weight of 374.46 g/mol. Its IUPAC name is N-[[3-(butanoylamino)phenyl]methyl]-2-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[3-(butanoylamino)phenyl]methyl]-2-methylsulfonylbenzamide
PubChem CID87001535
Molecular FormulaC19H22N2O4S
Molecular Weight374.46 g/mol
Exact Mass374.13
IUPAC NameN-[[3-(butanoylamino)phenyl]methyl]-2-methylsulfonylbenzamide
SMILESCCCC(=O)Nc1cccc(CNC(=O)c2ccccc2S(C)(=O)=O)c1
InChIInChI=1S/C19H22N2O4S/c1-3-7-18(22)21-15-9-6-8-14(12-15)13-20-19(23)16-10-4-5-11-17(16)26(2,24)25/h4-6,8-12H,3,7,13H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyHEFGUBMAFYFQAK-UHFFFAOYSA-N
XLogP2.76
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzoyl-N-[[3-(butanoylamino)phenyl]methyl]benzamide
CID 60515223
N-[2-[[3-(butanoylamino)phenyl]methylamino]-2-oxoethyl]-2-chlorobenzamide
CID 51120300
N-[(3-methylphenyl)methyl]-2-methylsulfonylbenzamide
CID 34166968
N-[[3-(butanoylamino)phenyl]methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 60515059
N-[[3-(butanoylamino)phenyl]methyl]-2-oxo-1H-quinoline-3-carboxamide
CID 55844693
N-[[3-(butanoylamino)phenyl]methyl]-3-(dimethylsulfamoyl)-4,5-dimethylbenzamide
CID 55782609
N-(3-methylsulfonylphenyl)butanamide
CID 37391541
2-methylsulfonyl-N-(pyridin-3-ylmethyl)benzamide
CID 4670957
N-[3-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
CID 110915904
N-[3-[[(N-benzyl-N,N'-dimethylcarbamimidoyl)amino]methyl]phenyl]butanamide;hydroiodide
CID 110950881
N-[[3-(butanoylamino)phenyl]methyl]-3-(prop-2-enylsulfamoyl)benzamide
CID 55844311
N-[(4-methoxyphenyl)methyl]-2-methylsulfonylbenzamide
CID 7959595

Frequently Asked Questions

What is the IUPAC name of N-[[3-(butanoylamino)phenyl]methyl]-2-methylsulfonylbenzamide?
The IUPAC name of N-[[3-(butanoylamino)phenyl]methyl]-2-methylsulfonylbenzamide (CID 87001535) is N-[[3-(butanoylamino)phenyl]methyl]-2-methylsulfonylbenzamide.
What is the SMILES notation for N-[[3-(butanoylamino)phenyl]methyl]-2-methylsulfonylbenzamide?
The canonical SMILES for N-[[3-(butanoylamino)phenyl]methyl]-2-methylsulfonylbenzamide is CCCC(=O)Nc1cccc(CNC(=O)c2ccccc2S(C)(=O)=O)c1.
What is the InChIKey of N-[[3-(butanoylamino)phenyl]methyl]-2-methylsulfonylbenzamide?
The InChIKey is HEFGUBMAFYFQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S/c1-3-7-18(22)21-15-9-6-8-14(12-15)13-20-19(23)16-10-4-5-11-17(16)26(2,24)25/h4-6,8-12H,3,7,13H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of N-[[3-(butanoylamino)phenyl]methyl]-2-methylsulfonylbenzamide?
N-[[3-(butanoylamino)phenyl]methyl]-2-methylsulfonylbenzamide has a molecular weight of 374.46 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(butanoylamino)phenyl]methyl]-2-methylsulfonylbenzamide is sourced from PubChem (CID 87001535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).