(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide

C24H33N3O4S — CID 125072340

IUPAC(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESCCOc1ccc(N([C@H](C)C(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C24H33N3O4S/c1-4-31-23-12-10-22(11-13-23)27(32(3,29)30)19(2)24(28)25-17-20-8-7-9-21(16-20)18-26-14-5-6-15-26/h7-13,16,19H,4-6,14-15,17-18H2,1-3H3,(H,25,28)/t19-/m1/s1
InChIKeyYVEFHKJLMHEWJM-LJQANCHMSA-N
MW459.61 g/mol
LogP3.15
Rot. Bonds10

About (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide

(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 125072340) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID125072340
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Name(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESCCOc1ccc(N([C@H](C)C(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)cc1
InChIInChI=1S/C24H33N3O4S/c1-4-31-23-12-10-22(11-13-23)27(32(3,29)30)19(2)24(28)25-17-20-8-7-9-21(16-20)18-26-14-5-6-15-26/h7-13,16,19H,4-6,14-15,17-18H2,1-3H3,(H,25,28)/t19-/m1/s1
InChIKeyYVEFHKJLMHEWJM-LJQANCHMSA-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

(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94014290
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125074182
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133189259
(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125072000
(2S)-N-[(3-ethoxyphenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 94013320
2-(N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133189204
(2R)-2-(N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94015338
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 92677922
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 125072410
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133189180
(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125070911
2-(4-methoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166185

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide (CID 125072340) is (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide is CCOc1ccc(N([C@H](C)C(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is YVEFHKJLMHEWJM-LJQANCHMSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-4-31-23-12-10-22(11-13-23)27(32(3,29)30)19(2)24(28)25-17-20-8-7-9-21(16-20)18-26-14-5-6-15-26/h7-13,16,19H,4-6,14-15,17-18H2,1-3H3,(H,25,28)/t19-/m1/s1.
What are the key properties of (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide 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 (2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 125072340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).