N-methylsulfonyl-4-[4-(quinolin-2-ylmethoxy)phenyl]butanamide

C21H22N2O4S — CID 66579769

IUPACN-methylsulfonyl-4-[4-(quinolin-2-ylmethoxy)phenyl]butanamide
SMILESCS(=O)(=O)NC(=O)CCCc1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C21H22N2O4S/c1-28(25,26)23-21(24)8-4-5-16-9-13-19(14-10-16)27-15-18-12-11-17-6-2-3-7-20(17)22-18/h2-3,6-7,9-14H,4-5,8,15H2,1H3,(H,23,24)
InChIKeyCPQLUGMEIJZPHB-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.21
Rot. Bonds8

About N-methylsulfonyl-4-[4-(quinolin-2-ylmethoxy)phenyl]butanamide

N-methylsulfonyl-4-[4-(quinolin-2-ylmethoxy)phenyl]butanamide (PubChem CID 66579769) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is N-methylsulfonyl-4-[4-(quinolin-2-ylmethoxy)phenyl]butanamide.

Molecular Properties

Compound NameN-methylsulfonyl-4-[4-(quinolin-2-ylmethoxy)phenyl]butanamide
PubChem CID66579769
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC NameN-methylsulfonyl-4-[4-(quinolin-2-ylmethoxy)phenyl]butanamide
SMILESCS(=O)(=O)NC(=O)CCCc1ccc(OCc2ccc3ccccc3n2)cc1
InChIInChI=1S/C21H22N2O4S/c1-28(25,26)23-21(24)8-4-5-16-9-13-19(14-10-16)27-15-18-12-11-17-6-2-3-7-20(17)22-18/h2-3,6-7,9-14H,4-5,8,15H2,1H3,(H,23,24)
InChIKeyCPQLUGMEIJZPHB-UHFFFAOYSA-N
XLogP3.21
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-(quinolin-2-ylmethoxy)phenyl]pentanoic acid
CID 14742700
1,5-bis[4-(quinolin-2-ylmethoxy)phenyl]pentan-3-one
CID 10792807
2-[[4-(4-methoxybutyl)phenoxy]methyl]quinoline
CID 21280545
methyl 4-[4-[methyl-[2-[4-(quinolin-2-ylmethoxy)phenyl]acetyl]amino]phenyl]butanoate
CID 67760741
[4-(quinolin-2-ylmethoxy)phenyl]methyl methanesulfonate
CID 152710097
methyl 4-[4-[[6-(quinolin-2-ylmethoxy)naphthalene-2-carbonyl]amino]phenyl]butanoate
CID 54277060
2-[[4-[(4-propylphenyl)methoxy]phenoxy]methyl]quinoline
CID 57057623
N-[4-(quinolin-2-ylmethoxy)phenyl]acetamide
CID 2747568
4-(quinolin-2-ylmethoxy)benzoyl chloride
CID 19762439
4-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]benzoyl chloride
CID 19856159
methanesulfonic acid;[3-[[4-(quinolin-2-ylmethoxy)phenyl]methyl]phenyl]methanol
CID 86743875
[4-(quinolin-2-ylmethoxy)phenyl]methanamine
CID 28773235

Frequently Asked Questions

What is the IUPAC name of N-methylsulfonyl-4-[4-(quinolin-2-ylmethoxy)phenyl]butanamide?
The IUPAC name of N-methylsulfonyl-4-[4-(quinolin-2-ylmethoxy)phenyl]butanamide (CID 66579769) is N-methylsulfonyl-4-[4-(quinolin-2-ylmethoxy)phenyl]butanamide.
What is the SMILES notation for N-methylsulfonyl-4-[4-(quinolin-2-ylmethoxy)phenyl]butanamide?
The canonical SMILES for N-methylsulfonyl-4-[4-(quinolin-2-ylmethoxy)phenyl]butanamide is CS(=O)(=O)NC(=O)CCCc1ccc(OCc2ccc3ccccc3n2)cc1.
What is the InChIKey of N-methylsulfonyl-4-[4-(quinolin-2-ylmethoxy)phenyl]butanamide?
The InChIKey is CPQLUGMEIJZPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-28(25,26)23-21(24)8-4-5-16-9-13-19(14-10-16)27-15-18-12-11-17-6-2-3-7-20(17)22-18/h2-3,6-7,9-14H,4-5,8,15H2,1H3,(H,23,24).
What are the key properties of N-methylsulfonyl-4-[4-(quinolin-2-ylmethoxy)phenyl]butanamide?
N-methylsulfonyl-4-[4-(quinolin-2-ylmethoxy)phenyl]butanamide has a molecular weight of 398.48 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfonyl-4-[4-(quinolin-2-ylmethoxy)phenyl]butanamide is sourced from PubChem (CID 66579769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).