2-(N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide

C21H28N2O4S — CID 53282926

IUPAC2-(N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
SMILESCCC(C(=O)NCc1cccc(OC(C)C)c1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C21H28N2O4S/c1-5-20(23(28(4,25)26)18-11-7-6-8-12-18)21(24)22-15-17-10-9-13-19(14-17)27-16(2)3/h6-14,16,20H,5,15H2,1-4H3,(H,22,24)
InChIKeyCUNWDDQHIHAQBU-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.33
Rot. Bonds9

About 2-(N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide

2-(N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide (PubChem CID 53282926) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is 2-(N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-(N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
PubChem CID53282926
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Name2-(N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
SMILESCCC(C(=O)NCc1cccc(OC(C)C)c1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C21H28N2O4S/c1-5-20(23(28(4,25)26)18-11-7-6-8-12-18)21(24)22-15-17-10-9-13-19(14-17)27-16(2)3/h6-14,16,20H,5,15H2,1-4H3,(H,22,24)
InChIKeyCUNWDDQHIHAQBU-UHFFFAOYSA-N
XLogP3.33
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methyl-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53284131
N-[(3-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide
CID 53282957
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]butanamide
CID 132670191
2-(4-methyl-N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
CID 43909120
2-(N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133189204
2-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53288701
(2S)-2-phenoxy-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 99132965
2-(3-fluoro-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]propanamide
CID 53288409
2-(4-fluoro-N-methylsulfonylanilino)-N-[(3-fluorophenyl)methyl]butanamide
CID 53284156
N-[(3-ethoxyphenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132670537
2-(N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 46772863
2-(N-methylsulfonylanilino)-N-(2-propan-2-yloxyphenyl)butanamide
CID 53282937

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide?
The IUPAC name of 2-(N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide (CID 53282926) is 2-(N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide.
What is the SMILES notation for 2-(N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide?
The canonical SMILES for 2-(N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide is CCC(C(=O)NCc1cccc(OC(C)C)c1)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of 2-(N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide?
The InChIKey is CUNWDDQHIHAQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-5-20(23(28(4,25)26)18-11-7-6-8-12-18)21(24)22-15-17-10-9-13-19(14-17)27-16(2)3/h6-14,16,20H,5,15H2,1-4H3,(H,22,24).
What are the key properties of 2-(N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide?
2-(N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide has a molecular weight of 404.53 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide is sourced from PubChem (CID 53282926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).