N-(3-benzylsulfonylpropyl)-2-methylbenzamide

C18H21NO3S — CID 47055994

IUPACN-(3-benzylsulfonylpropyl)-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H21NO3S/c1-15-8-5-6-11-17(15)18(20)19-12-7-13-23(21,22)14-16-9-3-2-4-10-16/h2-6,8-11H,7,12-14H2,1H3,(H,19,20)
InChIKeyRFQSSZWLAYAJAY-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.73
Rot. Bonds7

About N-(3-benzylsulfonylpropyl)-2-methylbenzamide

N-(3-benzylsulfonylpropyl)-2-methylbenzamide (PubChem CID 47055994) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-(3-benzylsulfonylpropyl)-2-methylbenzamide.

Molecular Properties

Compound NameN-(3-benzylsulfonylpropyl)-2-methylbenzamide
PubChem CID47055994
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC NameN-(3-benzylsulfonylpropyl)-2-methylbenzamide
SMILESCc1ccccc1C(=O)NCCCS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H21NO3S/c1-15-8-5-6-11-17(15)18(20)19-12-7-13-23(21,22)14-16-9-3-2-4-10-16/h2-6,8-11H,7,12-14H2,1H3,(H,19,20)
InChIKeyRFQSSZWLAYAJAY-UHFFFAOYSA-N
XLogP2.73
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-benzylsulfonylpropyl)-2,6-dimethylquinoline-3-carboxamide
CID 55841810
N-(3-benzylsulfonylpropyl)-4-phenylbenzamide
CID 55842064
N-(2-benzylsulfonylethyl)-2-chlorobenzamide
CID 47029455
2-methyl-N-[3-(3-methylsulfonylpropylamino)-3-oxopropyl]benzamide
CID 60550431
N-(2-benzylsulfonylethyl)-2-ethoxybenzamide
CID 47029439
N-(3-bromopropyl)-2-methylbenzamide
CID 43133629
12-[(2-methylbenzoyl)amino]dodecanoic acid
CID 10759093
1-(3-benzylsulfonylpropyl)-3-(3-chloro-4-methylphenyl)urea
CID 55739951
N-hexyl-2-methylbenzamide
CID 3017102
N-(4-bromobutyl)-2-methylbenzamide
CID 106845968
[2-(3-benzylsulfonylpropylamino)-2-oxoethyl] acetate
CID 166191912
N-(3-benzylsulfonylpropyl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 87017202

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfonylpropyl)-2-methylbenzamide?
The IUPAC name of N-(3-benzylsulfonylpropyl)-2-methylbenzamide (CID 47055994) is N-(3-benzylsulfonylpropyl)-2-methylbenzamide.
What is the SMILES notation for N-(3-benzylsulfonylpropyl)-2-methylbenzamide?
The canonical SMILES for N-(3-benzylsulfonylpropyl)-2-methylbenzamide is Cc1ccccc1C(=O)NCCCS(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-(3-benzylsulfonylpropyl)-2-methylbenzamide?
The InChIKey is RFQSSZWLAYAJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-15-8-5-6-11-17(15)18(20)19-12-7-13-23(21,22)14-16-9-3-2-4-10-16/h2-6,8-11H,7,12-14H2,1H3,(H,19,20).
What are the key properties of N-(3-benzylsulfonylpropyl)-2-methylbenzamide?
N-(3-benzylsulfonylpropyl)-2-methylbenzamide has a molecular weight of 331.44 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfonylpropyl)-2-methylbenzamide is sourced from PubChem (CID 47055994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).