(3S,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidine-3-carboxamide

C17H22Cl2N4O4S — CID 69081894

IUPAC(3S,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidine-3-carboxamide
SMILESCS(=O)(=O)N1CCN(C(=O)N2C[C@@H](C(N)=O)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1
InChIInChI=1S/C17H22Cl2N4O4S/c1-28(26,27)23-6-4-21(5-7-23)17(25)22-9-12(13(10-22)16(20)24)11-2-3-14(18)15(19)8-11/h2-3,8,12-13H,4-7,9-10H2,1H3,(H2,20,24)/t12-,13+/m0/s1
InChIKeyIYQMAVDQCRPHPC-QWHCGFSZSA-N
MW449.36 g/mol
LogP1.19
Rot. Bonds3

About (3S,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidine-3-carboxamide

(3S,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidine-3-carboxamide (PubChem CID 69081894) has the molecular formula C17H22Cl2N4O4S and a molecular weight of 449.36 g/mol. Its IUPAC name is (3S,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidine-3-carboxamide
PubChem CID69081894
Molecular FormulaC17H22Cl2N4O4S
Molecular Weight449.36 g/mol
Exact Mass448.07
IUPAC Name(3S,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidine-3-carboxamide
SMILESCS(=O)(=O)N1CCN(C(=O)N2C[C@@H](C(N)=O)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1
InChIInChI=1S/C17H22Cl2N4O4S/c1-28(26,27)23-6-4-21(5-7-23)17(25)22-9-12(13(10-22)16(20)24)11-2-3-14(18)15(19)8-11/h2-3,8,12-13H,4-7,9-10H2,1H3,(H2,20,24)/t12-,13+/m0/s1
InChIKeyIYQMAVDQCRPHPC-QWHCGFSZSA-N
XLogP1.19
TPSA104.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3,4-dichlorophenyl)-4-(2-hydroxyethyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 68564770
2-[(3S,4S)-3-[(1R)-1-aminoethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-3-[(3S,4S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-2-(4-methylsulfonylpiperazin-1-yl)-3-oxopropanal
CID 87468385
[(3S,4R)-3-[(1R)-1-(4-aminophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 163598443
[3-[(1R)-1-(4-chlorophenoxy)ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67326914
N-[(3S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-4-(dimethylamino)-N-methylbenzamide
CID 143913056
[3-[(5-chloro-2-pyridinyl)oxymethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67327519
[3-[2-(5-chloropyrimidin-2-yl)oxyethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 68570341
tert-butyl N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-ethylcarbamate
CID 67026416
[3-[1-[(5-chloro-2-pyridinyl)oxy]ethyl]-4-(3,4-dichlorophenyl)pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67326732
[3-(3,4-dichlorophenyl)-4-[[4-(trifluoromethoxy)phenoxy]methyl]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67327281
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[2,3-dihydro-1-benzofuran-6-ylmethyl(methyl)amino]pyrrolidin-1-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 67399700
N-[(3S)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidin-3-yl]-3-fluoro-N-methyl-4-(trifluoromethyl)benzamide
CID 143913098

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidine-3-carboxamide (CID 69081894) is (3S,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidine-3-carboxamide is CS(=O)(=O)N1CCN(C(=O)N2C[C@@H](C(N)=O)[C@H](c3ccc(Cl)c(Cl)c3)C2)CC1.
What is the InChIKey of (3S,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidine-3-carboxamide?
The InChIKey is IYQMAVDQCRPHPC-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H22Cl2N4O4S/c1-28(26,27)23-6-4-21(5-7-23)17(25)22-9-12(13(10-22)16(20)24)11-2-3-14(18)15(19)8-11/h2-3,8,12-13H,4-7,9-10H2,1H3,(H2,20,24)/t12-,13+/m0/s1.
What are the key properties of (3S,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidine-3-carboxamide?
(3S,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidine-3-carboxamide has a molecular weight of 449.36 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3,4-dichlorophenyl)-1-(4-methylsulfonylpiperazine-1-carbonyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 69081894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).