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

C23H31N3O3S — CID 133189204

IUPAC2-(N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESCCC(C(=O)NCc1cccc(CN2CCCC2)c1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C23H31N3O3S/c1-3-22(26(30(2,28)29)21-12-5-4-6-13-21)23(27)24-17-19-10-9-11-20(16-19)18-25-14-7-8-15-25/h4-6,9-13,16,22H,3,7-8,14-15,17-18H2,1-2H3,(H,24,27)
InChIKeyGYQYPZKGVXISDE-UHFFFAOYSA-N
MW429.59 g/mol
LogP3.14
Rot. Bonds9

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

2-(N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide (PubChem CID 133189204) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-(N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name2-(N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
PubChem CID133189204
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name2-(N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESCCC(C(=O)NCc1cccc(CN2CCCC2)c1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C23H31N3O3S/c1-3-22(26(30(2,28)29)21-12-5-4-6-13-21)23(27)24-17-19-10-9-11-20(16-19)18-25-14-7-8-15-25/h4-6,9-13,16,22H,3,7-8,14-15,17-18H2,1-2H3,(H,24,27)
InChIKeyGYQYPZKGVXISDE-UHFFFAOYSA-N
XLogP3.14
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methoxy-N-methylsulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133234955
N-[(3-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide
CID 53282957
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015524
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133190375
(2S)-2-[methyl(methylsulfonyl)amino]-2-phenyl-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 125074946
2-(N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53282926
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125072340
(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
2-(4-fluoro-N-methylsulfonylanilino)-N-[(3-fluorophenyl)methyl]butanamide
CID 53284156
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133189259
2-(2-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133204254

Frequently Asked Questions

What is the IUPAC name of 2-(N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The IUPAC name of 2-(N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide (CID 133189204) is 2-(N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 2-(N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The canonical SMILES for 2-(N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide is CCC(C(=O)NCc1cccc(CN2CCCC2)c1)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of 2-(N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The InChIKey is GYQYPZKGVXISDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-3-22(26(30(2,28)29)21-12-5-4-6-13-21)23(27)24-17-19-10-9-11-20(16-19)18-25-14-7-8-15-25/h4-6,9-13,16,22H,3,7-8,14-15,17-18H2,1-2H3,(H,24,27).
What are the key properties of 2-(N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
2-(N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide has a molecular weight of 429.59 g/mol, XLogP of 3.14, 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-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 133189204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).