N-[3-(methylsulfonylmethyl)phenyl]-4-pentoxybenzamide

C20H25NO4S — CID 60605378

IUPACN-[3-(methylsulfonylmethyl)phenyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)Nc2cccc(CS(C)(=O)=O)c2)cc1
InChIInChI=1S/C20H25NO4S/c1-3-4-5-13-25-19-11-9-17(10-12-19)20(22)21-18-8-6-7-16(14-18)15-26(2,23)24/h6-12,14H,3-5,13,15H2,1-2H3,(H,21,22)
InChIKeyDZUWURQFHQVHQR-UHFFFAOYSA-N
MW375.49 g/mol
LogP4.05
Rot. Bonds9

About N-[3-(methylsulfonylmethyl)phenyl]-4-pentoxybenzamide

N-[3-(methylsulfonylmethyl)phenyl]-4-pentoxybenzamide (PubChem CID 60605378) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is N-[3-(methylsulfonylmethyl)phenyl]-4-pentoxybenzamide.

Molecular Properties

Compound NameN-[3-(methylsulfonylmethyl)phenyl]-4-pentoxybenzamide
PubChem CID60605378
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC NameN-[3-(methylsulfonylmethyl)phenyl]-4-pentoxybenzamide
SMILESCCCCCOc1ccc(C(=O)Nc2cccc(CS(C)(=O)=O)c2)cc1
InChIInChI=1S/C20H25NO4S/c1-3-4-5-13-25-19-11-9-17(10-12-19)20(22)21-18-8-6-7-16(14-18)15-26(2,23)24/h6-12,14H,3-5,13,15H2,1-2H3,(H,21,22)
InChIKeyDZUWURQFHQVHQR-UHFFFAOYSA-N
XLogP4.05
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(aminomethyl)phenyl]-4-butoxybenzamide
CID 24692929
4-butoxy-N-(3-hexoxyphenyl)benzamide
CID 17094812
N-(3-chlorophenyl)-4-pentoxybenzamide
CID 4934948
3-[(4-hexoxybenzoyl)amino]benzoic acid
CID 45425945
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4-pentoxybenzamide
CID 38810181
1-N,4-N-bis(3-hexoxyphenyl)benzene-1,4-dicarboxamide
CID 17094971
4-hexoxy-N-(3-methoxyphenyl)benzamide
CID 4933605
4-hexoxy-N-[3-(2-phenoxyethoxy)phenyl]benzamide
CID 17123562
N-[3-[3-(dimethylamino)-3-oxopropyl]phenyl]-4-heptoxybenzamide
CID 43912146
N-(3-cyanophenyl)-4-pentoxybenzamide
CID 4935007
4-butoxy-N-[3-(hexanoylamino)phenyl]benzamide
CID 26161284
N-benzyl-3-[(4-hexoxybenzoyl)amino]benzamide
CID 28638882

Frequently Asked Questions

What is the IUPAC name of N-[3-(methylsulfonylmethyl)phenyl]-4-pentoxybenzamide?
The IUPAC name of N-[3-(methylsulfonylmethyl)phenyl]-4-pentoxybenzamide (CID 60605378) is N-[3-(methylsulfonylmethyl)phenyl]-4-pentoxybenzamide.
What is the SMILES notation for N-[3-(methylsulfonylmethyl)phenyl]-4-pentoxybenzamide?
The canonical SMILES for N-[3-(methylsulfonylmethyl)phenyl]-4-pentoxybenzamide is CCCCCOc1ccc(C(=O)Nc2cccc(CS(C)(=O)=O)c2)cc1.
What is the InChIKey of N-[3-(methylsulfonylmethyl)phenyl]-4-pentoxybenzamide?
The InChIKey is DZUWURQFHQVHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-3-4-5-13-25-19-11-9-17(10-12-19)20(22)21-18-8-6-7-16(14-18)15-26(2,23)24/h6-12,14H,3-5,13,15H2,1-2H3,(H,21,22).
What are the key properties of N-[3-(methylsulfonylmethyl)phenyl]-4-pentoxybenzamide?
N-[3-(methylsulfonylmethyl)phenyl]-4-pentoxybenzamide has a molecular weight of 375.49 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylsulfonylmethyl)phenyl]-4-pentoxybenzamide is sourced from PubChem (CID 60605378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).