2-(3-methoxy-N-methylsulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide

C24H33N3O4S — CID 133234955

IUPAC2-(3-methoxy-N-methylsulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESCCC(C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C24H33N3O4S/c1-4-23(27(32(3,29)30)21-8-7-9-22(16-21)31-2)24(28)25-17-19-10-12-20(13-11-19)18-26-14-5-6-15-26/h7-13,16,23H,4-6,14-15,17-18H2,1-3H3,(H,25,28)
InChIKeyHELCIYKTACGQKE-UHFFFAOYSA-N
MW459.61 g/mol
LogP3.15
Rot. Bonds10

About 2-(3-methoxy-N-methylsulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide

2-(3-methoxy-N-methylsulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide (PubChem CID 133234955) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is 2-(3-methoxy-N-methylsulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name2-(3-methoxy-N-methylsulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
PubChem CID133234955
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Name2-(3-methoxy-N-methylsulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESCCC(C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C24H33N3O4S/c1-4-23(27(32(3,29)30)21-8-7-9-22(16-21)31-2)24(28)25-17-19-10-12-20(13-11-19)18-26-14-5-6-15-26/h7-13,16,23H,4-6,14-15,17-18H2,1-3H3,(H,25,28)
InChIKeyHELCIYKTACGQKE-UHFFFAOYSA-N
XLogP3.15
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133189204
2-(3-methoxy-N-methylsulfonylanilino)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 133204189
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015524
(2S)-2-(3-methoxy-N-methylsulfonylanilino)-N-(pyridin-2-ylmethyl)butanamide
CID 95118832
N-[3-(4-fluorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 132666868
N-[3-(2-chlorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 132671760
N-[(4-chlorophenyl)methyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 132660625
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132662287
(2R)-2-(N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94015338
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133166298
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 28574038
N-(3,5-dichlorophenyl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 132669279

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-N-methylsulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The IUPAC name of 2-(3-methoxy-N-methylsulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide (CID 133234955) is 2-(3-methoxy-N-methylsulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 2-(3-methoxy-N-methylsulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The canonical SMILES for 2-(3-methoxy-N-methylsulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide is CCC(C(=O)NCc1ccc(CN2CCCC2)cc1)N(c1cccc(OC)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3-methoxy-N-methylsulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The InChIKey is HELCIYKTACGQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-4-23(27(32(3,29)30)21-8-7-9-22(16-21)31-2)24(28)25-17-19-10-12-20(13-11-19)18-26-14-5-6-15-26/h7-13,16,23H,4-6,14-15,17-18H2,1-3H3,(H,25,28).
What are the key properties of 2-(3-methoxy-N-methylsulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
2-(3-methoxy-N-methylsulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide has a molecular weight of 459.61 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-N-methylsulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 133234955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).