2-(2,5-dichloro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide

C23H29Cl2N3O3S — CID 133204258

IUPAC2-(2,5-dichloro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESCCC(C(=O)NCc1ccccc1CN1CCCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C23H29Cl2N3O3S/c1-3-21(28(32(2,30)31)22-14-19(24)10-11-20(22)25)23(29)26-15-17-8-4-5-9-18(17)16-27-12-6-7-13-27/h4-5,8-11,14,21H,3,6-7,12-13,15-16H2,1-2H3,(H,26,29)
InChIKeyCTYZXFUANJVKRA-UHFFFAOYSA-N
MW498.48 g/mol
LogP4.45
Rot. Bonds9

About 2-(2,5-dichloro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide

2-(2,5-dichloro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide (PubChem CID 133204258) has the molecular formula C23H29Cl2N3O3S and a molecular weight of 498.48 g/mol. Its IUPAC name is 2-(2,5-dichloro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name2-(2,5-dichloro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
PubChem CID133204258
Molecular FormulaC23H29Cl2N3O3S
Molecular Weight498.48 g/mol
Exact Mass497.13
IUPAC Name2-(2,5-dichloro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESCCC(C(=O)NCc1ccccc1CN1CCCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C23H29Cl2N3O3S/c1-3-21(28(32(2,30)31)22-14-19(24)10-11-20(22)25)23(29)26-15-17-8-4-5-9-18(17)16-27-12-6-7-13-27/h4-5,8-11,14,21H,3,6-7,12-13,15-16H2,1-2H3,(H,26,29)
InChIKeyCTYZXFUANJVKRA-UHFFFAOYSA-N
XLogP4.45
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133204254
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132668645
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133166298
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]butanamide
CID 132668695
(2R)-N-[(2-chlorophenyl)methyl]-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide
CID 99130811
N-[(2-chlorophenyl)methyl]-2-(2,5-dichloro-N-methylsulfonylanilino)propanamide
CID 53281295
2-(2,5-dichloro-N-methylsulfonylanilino)-N-(3-phenylpropyl)butanamide
CID 132672790
(2S)-N-[(2-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 99132618
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166276
2-(N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133189204
N-(2,5-dichlorophenyl)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]methanesulfonamide
CID 132672286
(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-ethoxyphenyl)methyl]propanamide
CID 92675165

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dichloro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The IUPAC name of 2-(2,5-dichloro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide (CID 133204258) is 2-(2,5-dichloro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 2-(2,5-dichloro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The canonical SMILES for 2-(2,5-dichloro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide is CCC(C(=O)NCc1ccccc1CN1CCCC1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O.
What is the InChIKey of 2-(2,5-dichloro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The InChIKey is CTYZXFUANJVKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N3O3S/c1-3-21(28(32(2,30)31)22-14-19(24)10-11-20(22)25)23(29)26-15-17-8-4-5-9-18(17)16-27-12-6-7-13-27/h4-5,8-11,14,21H,3,6-7,12-13,15-16H2,1-2H3,(H,26,29).
What are the key properties of 2-(2,5-dichloro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide has a molecular weight of 498.48 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dichloro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 133204258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).