4-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide

C26H31N3O4S — CID 100502751

IUPAC4-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide
SMILESCC(C)Oc1cccc(N(CCCC(=O)Nc2ccc(Cc3ccncc3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C26H31N3O4S/c1-20(2)33-25-7-4-6-24(19-25)29(34(3,31)32)17-5-8-26(30)28-23-11-9-21(10-12-23)18-22-13-15-27-16-14-22/h4,6-7,9-16,19-20H,5,8,17-18H2,1-3H3,(H,28,30)
InChIKeyZJJOSIMKIRENRK-UHFFFAOYSA-N
MW481.62 g/mol
LogP4.64
Rot. Bonds11

About 4-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide

4-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide (PubChem CID 100502751) has the molecular formula C26H31N3O4S and a molecular weight of 481.62 g/mol. Its IUPAC name is 4-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide.

Molecular Properties

Compound Name4-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide
PubChem CID100502751
Molecular FormulaC26H31N3O4S
Molecular Weight481.62 g/mol
Exact Mass481.20
IUPAC Name4-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide
SMILESCC(C)Oc1cccc(N(CCCC(=O)Nc2ccc(Cc3ccncc3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C26H31N3O4S/c1-20(2)33-25-7-4-6-24(19-25)29(34(3,31)32)17-5-8-26(30)28-23-11-9-21(10-12-23)18-22-13-15-27-16-14-22/h4,6-7,9-16,19-20H,5,8,17-18H2,1-3H3,(H,28,30)
InChIKeyZJJOSIMKIRENRK-UHFFFAOYSA-N
XLogP4.64
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-methyl-N-methylsulfonylanilino)-N-(3-propan-2-yloxyphenyl)butanamide
CID 9180922
4-(3-methyl-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 9173735
N-[2-(4-ethylphenoxy)ethyl]-4-(N-methylsulfonyl-3-propan-2-yloxyanilino)butanamide
CID 100502728
4-(3-methoxy-N-methylsulfonylanilino)-N-propan-2-ylbutanamide
CID 53288264
4-(2-chloro-N-methylsulfonyl-5-nitroanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide
CID 100508112
3-(3-methoxy-N-methylsulfonylanilino)-N-(4-methylphenyl)propanamide
CID 113144621
4-(4-ethyl-N-methylsulfonylanilino)-N-(4-ethylphenyl)butanamide
CID 53286952
4-(3-chloro-N-methylsulfonylanilino)-N-(3-ethoxyphenyl)butanamide
CID 53285147
4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
CID 53286743
N-(2,6-difluorophenyl)-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100745930
4-(4-methoxy-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53286658
3-(3-acetyl-N-methylsulfonylanilino)-N-(4-ethylphenyl)propanamide
CID 113145358

Frequently Asked Questions

What is the IUPAC name of 4-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide?
The IUPAC name of 4-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide (CID 100502751) is 4-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide.
What is the SMILES notation for 4-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide?
The canonical SMILES for 4-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide is CC(C)Oc1cccc(N(CCCC(=O)Nc2ccc(Cc3ccncc3)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 4-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide?
The InChIKey is ZJJOSIMKIRENRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4S/c1-20(2)33-25-7-4-6-24(19-25)29(34(3,31)32)17-5-8-26(30)28-23-11-9-21(10-12-23)18-22-13-15-27-16-14-22/h4,6-7,9-16,19-20H,5,8,17-18H2,1-3H3,(H,28,30).
What are the key properties of 4-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide?
4-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide has a molecular weight of 481.62 g/mol, XLogP of 4.64, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-methylsulfonyl-3-propan-2-yloxyanilino)-N-[4-(pyridin-4-ylmethyl)phenyl]butanamide is sourced from PubChem (CID 100502751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).