(2R)-1-(3,5-dichlorobenzoyl)-N-[(2R)-4-[(S)-methylsulfinyl]butan-2-yl]pyrrolidine-2-carboxamide

C17H22Cl2N2O3S — CID 98773325

IUPAC(2R)-1-(3,5-dichlorobenzoyl)-N-[(2R)-4-[(S)-methylsulfinyl]butan-2-yl]pyrrolidine-2-carboxamide
SMILESC[C@H](CC[S@](C)=O)NC(=O)[C@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H22Cl2N2O3S/c1-11(5-7-25(2)24)20-16(22)15-4-3-6-21(15)17(23)12-8-13(18)10-14(19)9-12/h8-11,15H,3-7H2,1-2H3,(H,20,22)/t11-,15-,25+/m1/s1
InChIKeyOHXJTPSNDORKBB-VILLYWCTSA-N
MW405.35 g/mol
LogP2.87
Rot. Bonds6

About (2R)-1-(3,5-dichlorobenzoyl)-N-[(2R)-4-[(S)-methylsulfinyl]butan-2-yl]pyrrolidine-2-carboxamide

(2R)-1-(3,5-dichlorobenzoyl)-N-[(2R)-4-[(S)-methylsulfinyl]butan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 98773325) has the molecular formula C17H22Cl2N2O3S and a molecular weight of 405.35 g/mol. Its IUPAC name is (2R)-1-(3,5-dichlorobenzoyl)-N-[(2R)-4-[(S)-methylsulfinyl]butan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(3,5-dichlorobenzoyl)-N-[(2R)-4-[(S)-methylsulfinyl]butan-2-yl]pyrrolidine-2-carboxamide
PubChem CID98773325
Molecular FormulaC17H22Cl2N2O3S
Molecular Weight405.35 g/mol
Exact Mass404.07
IUPAC Name(2R)-1-(3,5-dichlorobenzoyl)-N-[(2R)-4-[(S)-methylsulfinyl]butan-2-yl]pyrrolidine-2-carboxamide
SMILESC[C@H](CC[S@](C)=O)NC(=O)[C@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H22Cl2N2O3S/c1-11(5-7-25(2)24)20-16(22)15-4-3-6-21(15)17(23)12-8-13(18)10-14(19)9-12/h8-11,15H,3-7H2,1-2H3,(H,20,22)/t11-,15-,25+/m1/s1
InChIKeyOHXJTPSNDORKBB-VILLYWCTSA-N
XLogP2.87
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dichlorobenzoyl)-N-(4-hydroxybutan-2-yl)pyrrolidine-2-carboxamide
CID 71847723
3-[[1-(3,5-dichlorobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid
CID 119221005
1-(3,5-dichlorobenzoyl)-N-(1-morpholin-4-ylpropan-2-yl)pyrrolidine-2-carboxamide
CID 55723327
(2S)-1-(3,5-dichlorobenzoyl)-N-[(2S)-1-(2-oxopyrrolidin-1-yl)propan-2-yl]pyrrolidine-2-carboxamide
CID 95288558
N-(2-amino-1-cyclopropylethyl)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 119612884
(2R)-1-(3,5-dichlorobenzoyl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 95278526
methyl (2S)-1-(3,5-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 2337414
1-(3,5-dichlorobenzoyl)-N-[3-(methylamino)propyl]pyrrolidine-2-carboxamide
CID 119429601
(2S)-1-(3,5-dichlorobenzoyl)-N-[[4-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 95283981
[1-(3,5-dichlorobenzoyl)pyrrolidin-2-yl]-[3-(methylamino)piperidin-1-yl]methanone
CID 119487679
methyl (2R)-1-(3,5-dichlorobenzoyl)piperidine-2-carboxylate
CID 79833341
N-[(2S)-1-aminopropan-2-yl]-1-(2,5-dichlorobenzoyl)pyrrolidine-2-carboxamide;hydrochloride
CID 120507098

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,5-dichlorobenzoyl)-N-[(2R)-4-[(S)-methylsulfinyl]butan-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(3,5-dichlorobenzoyl)-N-[(2R)-4-[(S)-methylsulfinyl]butan-2-yl]pyrrolidine-2-carboxamide (CID 98773325) is (2R)-1-(3,5-dichlorobenzoyl)-N-[(2R)-4-[(S)-methylsulfinyl]butan-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(3,5-dichlorobenzoyl)-N-[(2R)-4-[(S)-methylsulfinyl]butan-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(3,5-dichlorobenzoyl)-N-[(2R)-4-[(S)-methylsulfinyl]butan-2-yl]pyrrolidine-2-carboxamide is C[C@H](CC[S@](C)=O)NC(=O)[C@H]1CCCN1C(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of (2R)-1-(3,5-dichlorobenzoyl)-N-[(2R)-4-[(S)-methylsulfinyl]butan-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is OHXJTPSNDORKBB-VILLYWCTSA-N. The full InChI is InChI=1S/C17H22Cl2N2O3S/c1-11(5-7-25(2)24)20-16(22)15-4-3-6-21(15)17(23)12-8-13(18)10-14(19)9-12/h8-11,15H,3-7H2,1-2H3,(H,20,22)/t11-,15-,25+/m1/s1.
What are the key properties of (2R)-1-(3,5-dichlorobenzoyl)-N-[(2R)-4-[(S)-methylsulfinyl]butan-2-yl]pyrrolidine-2-carboxamide?
(2R)-1-(3,5-dichlorobenzoyl)-N-[(2R)-4-[(S)-methylsulfinyl]butan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 405.35 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,5-dichlorobenzoyl)-N-[(2R)-4-[(S)-methylsulfinyl]butan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 98773325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).