4-[[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide

C24H29ClFN3O4S — CID 130177481

IUPAC4-[[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide
SMILESCCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1ccc(CN2CC[C@H](CNC(C)=O)C2)c(F)c1
InChIInChI=1S/C24H29ClFN3O4S/c1-3-34(32,33)23-7-6-21(25)10-20(23)13-28-24(31)18-4-5-19(22(26)11-18)15-29-9-8-17(14-29)12-27-16(2)30/h4-7,10-11,17H,3,8-9,12-15H2,1-2H3,(H,27,30)(H,28,31)/t17-/m1/s1
InChIKeyIAOHPCOGWFEXQM-QGZVFWFLSA-N
MW510.03 g/mol
LogP3.16
Rot. Bonds9

About 4-[[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide

4-[[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide (PubChem CID 130177481) has the molecular formula C24H29ClFN3O4S and a molecular weight of 510.03 g/mol. Its IUPAC name is 4-[[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-[[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide
PubChem CID130177481
Molecular FormulaC24H29ClFN3O4S
Molecular Weight510.03 g/mol
Exact Mass509.16
IUPAC Name4-[[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide
SMILESCCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1ccc(CN2CC[C@H](CNC(C)=O)C2)c(F)c1
InChIInChI=1S/C24H29ClFN3O4S/c1-3-34(32,33)23-7-6-21(25)10-20(23)13-28-24(31)18-4-5-19(22(26)11-18)15-29-9-8-17(14-29)12-27-16(2)30/h4-7,10-11,17H,3,8-9,12-15H2,1-2H3,(H,27,30)(H,28,31)/t17-/m1/s1
InChIKeyIAOHPCOGWFEXQM-QGZVFWFLSA-N
XLogP3.16
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.03
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(3S)-3-aminopiperidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide
CID 130177502
N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluoro-4-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 134548597
N-[(5-chloro-2-ethylsulfinylphenyl)methyl]-3-fluoro-4-[[(3R)-3-(methylsulfanylamino)pyrrolidin-1-yl]methyl]benzamide
CID 134548359
methyl N-[(3R)-1-[[4-[(5-chloro-2-ethylsulfinylphenyl)methylcarbamoyl]-2-fluorophenyl]methyl]pyrrolidin-3-yl]carbamate
CID 134548406
3-chloro-N-[(5-chloro-2-propylsulfonylphenyl)methyl]-5-fluoro-4-[[(3S)-3-(methylamino)piperidin-1-yl]methyl]benzamide
CID 130177490
[(3R)-1-[[5-amino-2-bromo-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]phenyl]methyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 122552757
3-bromo-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-4-[[(3S)-3-(methylamino)pyrrolidin-1-yl]methyl]-5-(1,2,2-trifluoroethyl)benzamide
CID 118107396
N-(2-aminoethyl)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 140795309
tert-butyl N-[[(3S)-1-[[3-amino-2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 122504939
tert-butyl N-[[(3R)-1-[(5-chloro-2-ethoxyphenyl)methyl]pyrrolidin-3-yl]methyl]carbamate
CID 171625154
tert-butyl 5-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-fluorophenyl]methyl]-1,2,5-oxadiazepane-2-carboxylate
CID 130177515
tert-butyl 4-[[(3S)-1-[[2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-methylamino]-4-oxobutanoate
CID 159569544

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide?
The IUPAC name of 4-[[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide (CID 130177481) is 4-[[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide.
What is the SMILES notation for 4-[[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide?
The canonical SMILES for 4-[[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide is CCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1ccc(CN2CC[C@H](CNC(C)=O)C2)c(F)c1.
What is the InChIKey of 4-[[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide?
The InChIKey is IAOHPCOGWFEXQM-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H29ClFN3O4S/c1-3-34(32,33)23-7-6-21(25)10-20(23)13-28-24(31)18-4-5-19(22(26)11-18)15-29-9-8-17(14-29)12-27-16(2)30/h4-7,10-11,17H,3,8-9,12-15H2,1-2H3,(H,27,30)(H,28,31)/t17-/m1/s1.
What are the key properties of 4-[[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide?
4-[[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide has a molecular weight of 510.03 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-3-(acetamidomethyl)pyrrolidin-1-yl]methyl]-N-[(5-chloro-2-ethylsulfonylphenyl)methyl]-3-fluorobenzamide is sourced from PubChem (CID 130177481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).